mirror of
https://github.com/triqs/dft_tools
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7740 lines
676 KiB
Plaintext
7740 lines
676 KiB
Plaintext
PAW_PBE Sr_sv 07Sep2000
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10.0000000000000
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parameters from PSCTR are:
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VRHFIN =Sr: 4s4p5s
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LEXCH = PE
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EATOM = 843.0319 eV, 61.9611 Ry
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TITEL = PAW_PBE Sr_sv 07Sep2000
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 2.200 partial core radius
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POMASS = 87.620; ZVAL = 10.000 mass and valenz
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RCORE = 2.500 outmost cutoff radius
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RWIGS = 4.040; RWIGS = 2.138 wigner-seitz radius (au A)
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ENMAX = 229.353; ENMIN = 172.014 eV
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RCLOC = 2.201 cutoff for local pot
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 366.804
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DEXC = 0.000
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RMAX = 2.547 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 2.562 radius for radial grids
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RDEPT = 2.128 core radius for aug-charge
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Atomic configuration
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10 entries
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n l j E occ.
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1 0 0.50 -15934.8930 2.0000
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2 0 0.50 -2157.6250 2.0000
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2 1 1.50 -1917.0034 6.0000
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3 0 0.50 -333.7288 2.0000
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3 1 1.50 -256.0992 6.0000
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3 2 2.50 -127.9971 10.0000
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4 0 0.50 -40.8953 2.0000
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5 0 0.50 -3.5257 1.9990
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4 1 1.50 -22.8179 6.0000
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4 2 1.50 -1.2815 0.0010
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Description
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l E TYP RCUT TYP RCUT
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0 -40.8953213 23 2.480
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0 -3.5257161 23 2.480
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1 -22.8178632 23 2.500
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1 -24.1784458 23 2.500
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2 -1.2814598 23 2.500
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2 0.2279365 23 2.500
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Error from kinetic energy argument (eV)
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NDATA = 100
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STEP = 20.000 1.050
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168. 163. 160. 153. 150. 144. 137. 134.
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127. 121. 117. 111. 104. 97.6 91.3 85.2
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79.2 73.5 68.0 60.1 55.1 50.5 43.9 39.9
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36.1 30.9 26.3 23.5 19.7 16.4 13.6 11.1
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9.07 7.31 5.85 4.63 3.35 2.59 1.82 1.38
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0.942 0.634 0.422 0.281 0.189 0.130 0.928E-01 0.654E-01
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0.523E-01 0.415E-01 0.338E-01 0.287E-01 0.232E-01 0.184E-01 0.137E-01 0.107E-01
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0.841E-02 0.651E-02 0.528E-02 0.447E-02 0.387E-02 0.335E-02 0.285E-02 0.230E-02
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0.187E-02 0.147E-02 0.118E-02 0.984E-03 0.839E-03 0.745E-03 0.643E-03 0.539E-03
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0.438E-03 0.353E-03 0.285E-03 0.247E-03 0.217E-03 0.192E-03 0.160E-03 0.132E-03
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0.106E-03 0.888E-04 0.786E-04 0.696E-04 0.591E-04 0.481E-04 0.395E-04 0.340E-04
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0.306E-04 0.267E-04 0.218E-04 0.181E-04 0.158E-04 0.143E-04 0.122E-04 0.100E-04
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0.856E-05 0.784E-05 0.678E-05 0.561E-05
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END of PSCTR-controll parameters
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local part
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75.5890395431569
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0.18747190E+03 0.18742583E+03 0.18728767E+03 0.18705767E+03 0.18673622E+03
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0.18632390E+03 0.18582140E+03 0.18522959E+03 0.18454945E+03 0.18378213E+03
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0.18292888E+03 0.18199109E+03 0.18097028E+03 0.17986809E+03 0.17868625E+03
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0.17742664E+03 0.17609124E+03 0.17468211E+03 0.17320146E+03 0.17165158E+03
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0.17003485E+03 0.16835375E+03 0.16661084E+03 0.16480875E+03 0.16295020E+03
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0.16103795E+03 0.15907483E+03 0.15706369E+03 0.15500747E+03 0.15290908E+03
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0.15077151E+03 0.14859774E+03 0.14639076E+03 0.14415359E+03 0.14188924E+03
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0.13960071E+03 0.13729098E+03 0.13496305E+03 0.13261985E+03 0.13026431E+03
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0.12789931E+03 0.12552769E+03 0.12315224E+03 0.12077569E+03 0.11840072E+03
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0.11602995E+03 0.11366591E+03 0.11131107E+03 0.10896783E+03 0.10663850E+03
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0.10432532E+03 0.10203041E+03 0.99755839E+02 0.97503565E+02 0.95275456E+02
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0.93073282E+02 0.90898715E+02 0.88753328E+02 0.86638591E+02 0.84555875E+02
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0.82506447E+02 0.80491473E+02 0.78512017E+02 0.76569042E+02 0.74663412E+02
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0.72795889E+02 0.70967140E+02 0.69177734E+02 0.67428145E+02 0.65718756E+02
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0.64049856E+02 0.62421649E+02 0.60834249E+02 0.59287690E+02 0.57781923E+02
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0.56316824E+02 0.54892192E+02 0.53507759E+02 0.52163186E+02 0.50858072E+02
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0.49591958E+02 0.48364326E+02 0.47174606E+02 0.46022179E+02 0.44906381E+02
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0.43826505E+02 0.42781807E+02 0.41771509E+02 0.40794800E+02 0.39850845E+02
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0.38938784E+02 0.38057737E+02 0.37206808E+02 0.36385090E+02 0.35591663E+02
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0.34825604E+02 0.34085984E+02 0.33371875E+02 0.32682352E+02 0.32016492E+02
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0.31373382E+02 0.30752119E+02 0.30151809E+02 0.29571575E+02 0.29010555E+02
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0.28467905E+02 0.27942801E+02 0.27434440E+02 0.26942041E+02 0.26464848E+02
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0.26002129E+02 0.25553177E+02 0.25117313E+02 0.24693883E+02 0.24282262E+02
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0.23881852E+02 0.23492083E+02 0.23112413E+02 0.22742327E+02 0.22381338E+02
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0.22028988E+02 0.21684846E+02 0.21348506E+02 0.21019589E+02 0.20697743E+02
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0.20382640E+02 0.20073975E+02 0.19771469E+02 0.19474861E+02 0.19183916E+02
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0.18898417E+02 0.18618165E+02 0.18342982E+02 0.18072706E+02 0.17807192E+02
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0.17546308E+02 0.17289938E+02 0.17037979E+02 0.16790340E+02 0.16546940E+02
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0.16307707E+02 0.16072581E+02 0.15841507E+02 0.15614436E+02 0.15391328E+02
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0.15172146E+02 0.14956856E+02 0.14745430E+02 0.14537839E+02 0.14334059E+02
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0.14134065E+02 0.13937835E+02 0.13745345E+02 0.13556570E+02 0.13371486E+02
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0.13190066E+02 0.13012282E+02 0.12838103E+02 0.12667496E+02 0.12500425E+02
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0.12336852E+02 0.12176735E+02 0.12020030E+02 0.11866688E+02 0.11716659E+02
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0.11569889E+02 0.11426321E+02 0.11285895E+02 0.11148549E+02 0.11014218E+02
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0.10882834E+02 0.10754327E+02 0.10628625E+02 0.10505654E+02 0.10385338E+02
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0.10267601E+02 0.10152365E+02 0.10039550E+02 0.99290779E+01 0.98208685E+01
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0.97148424E+01 0.96109206E+01 0.95090245E+01 0.94090763E+01 0.93109993E+01
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0.92147183E+01 0.91201593E+01 0.90272502E+01 0.89359207E+01 0.88461028E+01
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0.87577305E+01 0.86707405E+01 0.85850722E+01 0.85006674E+01 0.84174710E+01
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0.83354309E+01 0.82544978E+01 0.81746255E+01 0.80957709E+01 0.80178939E+01
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0.79409574E+01 0.78649273E+01 0.77897725E+01 0.77154646E+01 0.76419783E+01
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0.75692910E+01 0.74973827E+01 0.74262361E+01 0.73558363E+01 0.72861708E+01
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0.72172295E+01 0.71490040E+01 0.70814882E+01 0.70146775E+01 0.69485690E+01
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0.68831612E+01 0.68184539E+01 0.67544479E+01 0.66911450E+01 0.66285479E+01
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0.65666599E+01 0.65054847E+01 0.64450265E+01 0.63852898E+01 0.63262791E+01
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0.62679989E+01 0.62104534E+01 0.61536468E+01 0.60975826E+01 0.60422640E+01
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0.59876934E+01 0.59338726E+01 0.58808028E+01 0.58284840E+01 0.57769158E+01
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0.57260966E+01 0.56760240E+01 0.56266947E+01 0.55781044E+01 0.55302478E+01
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0.54831188E+01 0.54367102E+01 0.53910138E+01 0.53460207E+01 0.53017208E+01
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0.52581033E+01 0.52151565E+01 0.51728681E+01 0.51312248E+01 0.50902129E+01
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0.50498182E+01 0.50100256E+01 0.49708202E+01 0.49321861E+01 0.48941075E+01
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0.48565684E+01 0.48195523E+01 0.47830429E+01 0.47470238E+01 0.47114785E+01
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0.46763909E+01 0.46417446E+01 0.46075240E+01 0.45737134E+01 0.45402976E+01
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0.45072620E+01 0.44745922E+01 0.44422746E+01 0.44102960E+01 0.43786439E+01
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0.43473064E+01 0.43162722E+01 0.42855307E+01 0.42550719E+01 0.42248866E+01
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0.41949663E+01 0.41653031E+01 0.41358899E+01 0.41067204E+01 0.40777889E+01
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0.40490905E+01 0.40206208E+01 0.39923763E+01 0.39643540E+01 0.39365516E+01
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0.39089672E+01 0.38815996E+01 0.38544479E+01 0.38275119E+01 0.38007916E+01
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0.37742874E+01 0.37480001E+01 0.37219309E+01 0.36960812E+01 0.36704524E+01
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0.36450465E+01 0.36198653E+01 0.35949110E+01 0.35701856E+01 0.35456912E+01
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0.35214298E+01 0.34974035E+01 0.34736142E+01 0.34500635E+01 0.34267531E+01
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0.34036844E+01 0.33808584E+01 0.33582763E+01 0.33359386E+01 0.33138458E+01
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0.32919982E+01 0.32703956E+01 0.32490376E+01 0.32279235E+01 0.32070522E+01
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0.31864222E+01 0.31660319E+01 0.31458792E+01 0.31259617E+01 0.31062768E+01
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0.30868214E+01 0.30675923E+01 0.30485860E+01 0.30297988E+01 0.30112267E+01
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0.29928655E+01 0.29747110E+01 0.29567585E+01 0.29390034E+01 0.29214408E+01
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0.29040659E+01 0.28868736E+01 0.28698588E+01 0.28530164E+01 0.28363413E+01
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0.28198282E+01 0.28034723E+01 0.27872684E+01 0.27712117E+01 0.27552974E+01
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0.27395208E+01 0.27238775E+01 0.27083629E+01 0.26929730E+01 0.26777037E+01
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0.26625511E+01 0.26475116E+01 0.26325818E+01 0.26177586E+01 0.26030388E+01
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0.25884200E+01 0.25738995E+01 0.25594753E+01 0.25451453E+01 0.25309080E+01
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0.25167619E+01 0.25027057E+01 0.24887385E+01 0.24748595E+01 0.24610682E+01
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0.24473642E+01 0.24337473E+01 0.24202176E+01 0.24067751E+01 0.23934203E+01
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0.23801536E+01 0.23669757E+01 0.23538873E+01 0.23408892E+01 0.23279825E+01
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0.23151680E+01 0.23024468E+01 0.22898201E+01 0.22772887E+01 0.22648538E+01
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0.22525165E+01 0.22402776E+01 0.22281382E+01 0.22160992E+01 0.22041614E+01
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0.21923255E+01 0.21805923E+01 0.21689624E+01 0.21574361E+01 0.21460139E+01
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0.21346960E+01 0.21234824E+01 0.21123732E+01 0.21013681E+01 0.20904667E+01
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0.20796684E+01 0.20689728E+01 0.20583789E+01 0.20478859E+01 0.20374927E+01
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0.20271980E+01 0.20170007E+01 0.20068993E+01 0.19968921E+01 0.19869777E+01
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0.19771542E+01 0.19674198E+01 0.19577726E+01 0.19482104E+01 0.19387313E+01
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0.19293330E+01 0.19200135E+01 0.19107705E+01 0.19016018E+01 0.18925053E+01
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0.18834787E+01 0.18745200E+01 0.18656268E+01 0.18567973E+01 0.18480292E+01
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0.18393207E+01 0.18306698E+01 0.18220745E+01 0.18135332E+01 0.18050442E+01
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0.17966057E+01 0.17882165E+01 0.17798750E+01 0.17715800E+01 0.17633304E+01
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0.17551253E+01 0.17469637E+01 0.17388448E+01 0.17307681E+01 0.17227330E+01
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0.17147392E+01 0.17067862E+01 0.16988739E+01 0.16910022E+01 0.16831712E+01
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0.16753809E+01 0.16676316E+01 0.16599236E+01 0.16522573E+01 0.16446331E+01
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0.16370516E+01 0.16295135E+01 0.16220192E+01 0.16145696E+01 0.16071652E+01
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0.15998069E+01 0.15924952E+01 0.15852310E+01 0.15780149E+01 0.15708475E+01
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0.15637297E+01 0.15566620E+01 0.15496451E+01 0.15426794E+01 0.15357656E+01
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0.15289042E+01 0.15220954E+01 0.15153396E+01 0.15086371E+01 0.15019880E+01
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0.14953925E+01 0.14888504E+01 0.14823616E+01 0.14759261E+01 0.14695435E+01
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0.14632134E+01 0.14569355E+01 0.14507092E+01 0.14445340E+01 0.14384091E+01
|
|
0.14323339E+01 0.14263075E+01 0.14203291E+01 0.14143977E+01 0.14085123E+01
|
|
0.14026717E+01 0.13968750E+01 0.13911209E+01 0.13854084E+01 0.13797361E+01
|
|
0.13741029E+01 0.13685076E+01 0.13629490E+01 0.13574258E+01 0.13519370E+01
|
|
0.13464814E+01 0.13410577E+01 0.13356649E+01 0.13303018E+01 0.13249676E+01
|
|
0.13196610E+01 0.13143813E+01 0.13091274E+01 0.13038987E+01 0.12986943E+01
|
|
0.12935136E+01 0.12883560E+01 0.12832209E+01 0.12781080E+01 0.12730168E+01
|
|
0.12679471E+01 0.12628987E+01 0.12578713E+01 0.12528649E+01 0.12478795E+01
|
|
0.12429150E+01 0.12379717E+01 0.12330497E+01 0.12281492E+01 0.12232706E+01
|
|
0.12184141E+01 0.12135802E+01 0.12087694E+01 0.12039820E+01 0.11992186E+01
|
|
0.11944797E+01 0.11897658E+01 0.11850774E+01 0.11804150E+01 0.11757792E+01
|
|
0.11711705E+01 0.11665894E+01 0.11620363E+01 0.11575117E+01 0.11530161E+01
|
|
0.11485499E+01 0.11441134E+01 0.11397071E+01 0.11353311E+01 0.11309857E+01
|
|
0.11266710E+01 0.11223873E+01 0.11181344E+01 0.11139125E+01 0.11097215E+01
|
|
0.11055613E+01 0.11014316E+01 0.10973322E+01 0.10932630E+01 0.10892235E+01
|
|
0.10852134E+01 0.10812323E+01 0.10772797E+01 0.10733550E+01 0.10694576E+01
|
|
0.10655871E+01 0.10617426E+01 0.10579236E+01 0.10541293E+01 0.10503590E+01
|
|
0.10466120E+01 0.10428874E+01 0.10391847E+01 0.10355029E+01 0.10318415E+01
|
|
0.10281996E+01 0.10245766E+01 0.10209717E+01 0.10173843E+01 0.10138137E+01
|
|
0.10102593E+01 0.10067204E+01 0.10031966E+01 0.99968715E+00 0.99619173E+00
|
|
0.99270986E+00 0.98924117E+00 0.98578532E+00 0.98234203E+00 0.97891109E+00
|
|
0.97549230E+00 0.97208553E+00 0.96869071E+00 0.96530778E+00 0.96193675E+00
|
|
0.95857765E+00 0.95523059E+00 0.95189568E+00 0.94857310E+00 0.94526305E+00
|
|
0.94196580E+00 0.93868161E+00 0.93541080E+00 0.93215371E+00 0.92891068E+00
|
|
0.92568208E+00 0.92246828E+00 0.91926966E+00 0.91608658E+00 0.91291942E+00
|
|
0.90976854E+00 0.90663429E+00 0.90351702E+00 0.90041706E+00 0.89733472E+00
|
|
0.89427030E+00 0.89122408E+00 0.88819629E+00 0.88518717E+00 0.88219689E+00
|
|
0.87922559E+00 0.87627338E+00 0.87334032E+00 0.87042644E+00 0.86753171E+00
|
|
0.86465607E+00 0.86179944E+00 0.85896168E+00 0.85614263E+00 0.85334209E+00
|
|
0.85055982E+00 0.84779558E+00 0.84504907E+00 0.84231996E+00 0.83960790E+00
|
|
0.83691250E+00 0.83423337E+00 0.83157006E+00 0.82892213E+00 0.82628911E+00
|
|
0.82367054E+00 0.82106593E+00 0.81847482E+00 0.81589672E+00 0.81333118E+00
|
|
0.81077774E+00 0.80823593E+00 0.80570534E+00 0.80318553E+00 0.80067609E+00
|
|
0.79817663E+00 0.79568678E+00 0.79320617E+00 0.79073448E+00 0.78827142E+00
|
|
0.78581671E+00 0.78337012E+00 0.78093146E+00 0.77850055E+00 0.77607727E+00
|
|
0.77366153E+00 0.77125326E+00 0.76885242E+00 0.76645902E+00 0.76407308E+00
|
|
0.76169463E+00 0.75932377E+00 0.75696057E+00 0.75460518E+00 0.75225773E+00
|
|
0.74991839E+00 0.74758736E+00 0.74526485E+00 0.74295108E+00 0.74064630E+00
|
|
0.73835076E+00 0.73606470E+00 0.73378838E+00 0.73152205E+00 0.72926596E+00
|
|
0.72702035E+00 0.72478544E+00 0.72256145E+00 0.72034861E+00 0.71814709E+00
|
|
0.71595710E+00 0.71377881E+00 0.71161237E+00 0.70945793E+00 0.70731559E+00
|
|
0.70518545E+00 0.70306759E+00 0.70096204E+00 0.69886881E+00 0.69678790E+00
|
|
0.69471925E+00 0.69266280E+00 0.69061846E+00 0.68858612E+00 0.68656565E+00
|
|
0.68455689E+00 0.68255968E+00 0.68057383E+00 0.67859914E+00 0.67663538E+00
|
|
0.67468232E+00 0.67273971E+00 0.67080727E+00 0.66888473E+00 0.66697179E+00
|
|
0.66506816E+00 0.66317353E+00 0.66128762E+00 0.65941013E+00 0.65754076E+00
|
|
0.65567923E+00 0.65382528E+00 0.65197863E+00 0.65013903E+00 0.64830624E+00
|
|
0.64648002E+00 0.64466015E+00 0.64284643E+00 0.64103865E+00 0.63923664E+00
|
|
0.63744024E+00 0.63564931E+00 0.63386372E+00 0.63208340E+00 0.63030825E+00
|
|
0.62853824E+00 0.62677333E+00 0.62501352E+00 0.62325881E+00 0.62150923E+00
|
|
0.61976482E+00 0.61802562E+00 0.61629171E+00 0.61456316E+00 0.61284006E+00
|
|
0.61112253E+00 0.60941066E+00 0.60770460E+00 0.60600448E+00 0.60431045E+00
|
|
0.60262266E+00 0.60094127E+00 0.59926643E+00 0.59759830E+00 0.59593703E+00
|
|
0.59428276E+00 0.59263563E+00 0.59099577E+00 0.58936330E+00 0.58773833E+00
|
|
0.58612098E+00 0.58451133E+00 0.58290947E+00 0.58131549E+00 0.57972945E+00
|
|
0.57815141E+00 0.57658140E+00 0.57501944E+00 0.57346556E+00 0.57191973E+00
|
|
0.57038194E+00 0.56885213E+00 0.56733024E+00 0.56581622E+00 0.56430996E+00
|
|
0.56281138E+00 0.56132038E+00 0.55983683E+00 0.55836062E+00 0.55689163E+00
|
|
0.55542970E+00 0.55397470E+00 0.55252647E+00 0.55108486E+00 0.54964968E+00
|
|
0.54822077E+00 0.54679795E+00 0.54538104E+00 0.54396986E+00 0.54256425E+00
|
|
0.54116404E+00 0.53976906E+00 0.53837916E+00 0.53699419E+00 0.53561402E+00
|
|
0.53423850E+00 0.53286753E+00 0.53150096E+00 0.53013869E+00 0.52878062E+00
|
|
0.52742665E+00 0.52607668E+00 0.52473065E+00 0.52338849E+00 0.52205015E+00
|
|
0.52071560E+00 0.51938481E+00 0.51805778E+00 0.51673451E+00 0.51541500E+00
|
|
0.51409928E+00 0.51278737E+00 0.51147930E+00 0.51017512E+00 0.50887486E+00
|
|
0.50757858E+00 0.50628633E+00 0.50499818E+00 0.50371419E+00 0.50243443E+00
|
|
0.50115900E+00 0.49988796E+00 0.49862141E+00 0.49735944E+00 0.49610212E+00
|
|
0.49484954E+00 0.49360177E+00 0.49235889E+00 0.49112095E+00 0.48988803E+00
|
|
0.48866018E+00 0.48743744E+00 0.48621987E+00 0.48500750E+00 0.48380039E+00
|
|
0.48259855E+00 0.48140203E+00 0.48021084E+00 0.47902499E+00 0.47784448E+00
|
|
0.47666932E+00 0.47549947E+00 0.47433492E+00 0.47317563E+00 0.47202157E+00
|
|
0.47087266E+00 0.46972888E+00 0.46859015E+00 0.46745642E+00 0.46632762E+00
|
|
0.46520369E+00 0.46408454E+00 0.46297011E+00 0.46186030E+00 0.46075504E+00
|
|
0.45965424E+00 0.45855779E+00 0.45746560E+00 0.45637757E+00 0.45529360E+00
|
|
0.45421360E+00 0.45313747E+00 0.45206511E+00 0.45099646E+00 0.44993141E+00
|
|
0.44886990E+00 0.44781184E+00 0.44675717E+00 0.44570581E+00 0.44465770E+00
|
|
0.44361278E+00 0.44257097E+00 0.44153222E+00 0.44049649E+00 0.43946371E+00
|
|
0.43843386E+00 0.43740691E+00 0.43638283E+00 0.43536160E+00 0.43434322E+00
|
|
0.43332768E+00 0.43231498E+00 0.43130513E+00 0.43029813E+00 0.42929398E+00
|
|
0.42829271E+00 0.42729433E+00 0.42629885E+00 0.42530630E+00 0.42431670E+00
|
|
0.42333009E+00 0.42234649E+00 0.42136596E+00 0.42038852E+00 0.41941424E+00
|
|
0.41844314E+00 0.41747527E+00 0.41651067E+00 0.41554939E+00 0.41459145E+00
|
|
0.41363689E+00 0.41268575E+00 0.41173805E+00 0.41079381E+00 0.40985308E+00
|
|
0.40891588E+00 0.40798224E+00 0.40705217E+00 0.40612571E+00 0.40520288E+00
|
|
0.40428368E+00 0.40336813E+00 0.40245623E+00 0.40154798E+00 0.40064337E+00
|
|
0.39974238E+00 0.39884500E+00 0.39795121E+00 0.39706099E+00 0.39617431E+00
|
|
0.39529115E+00 0.39441149E+00 0.39353528E+00 0.39266250E+00 0.39179311E+00
|
|
0.39092707E+00 0.39006433E+00 0.38920485E+00 0.38834856E+00 0.38749541E+00
|
|
0.38664534E+00 0.38579829E+00 0.38495421E+00 0.38411304E+00 0.38327472E+00
|
|
0.38243920E+00 0.38160642E+00 0.38077633E+00 0.37994888E+00 0.37912402E+00
|
|
0.37830169E+00 0.37748185E+00 0.37666443E+00 0.37584939E+00 0.37503668E+00
|
|
0.37422625E+00 0.37341806E+00 0.37261207E+00 0.37180826E+00 0.37100658E+00
|
|
0.37020702E+00 0.36940956E+00 0.36861418E+00 0.36782088E+00 0.36702963E+00
|
|
0.36624042E+00 0.36545326E+00 0.36466813E+00 0.36388503E+00 0.36310397E+00
|
|
0.36232494E+00 0.36154796E+00 0.36077305E+00 0.36000022E+00 0.35922950E+00
|
|
0.35846091E+00 0.35769448E+00 0.35693024E+00 0.35616822E+00 0.35540846E+00
|
|
0.35465097E+00 0.35389579E+00 0.35314294E+00 0.35239247E+00 0.35164438E+00
|
|
0.35089873E+00 0.35015552E+00 0.34941481E+00 0.34867662E+00 0.34794098E+00
|
|
0.34720792E+00 0.34647747E+00 0.34574966E+00 0.34502450E+00 0.34430200E+00
|
|
0.34358219E+00 0.34286506E+00 0.34215062E+00 0.34143887E+00 0.34072981E+00
|
|
0.34002343E+00 0.33931974E+00 0.33861871E+00 0.33792034E+00 0.33722462E+00
|
|
0.33653154E+00 0.33584105E+00 0.33515315E+00 0.33446780E+00 0.33378497E+00
|
|
0.33310460E+00 0.33242667E+00 0.33175112E+00 0.33107791E+00 0.33040699E+00
|
|
0.32973832E+00 0.32907185E+00 0.32840753E+00 0.32774531E+00 0.32708515E+00
|
|
0.32642700E+00 0.32577081E+00 0.32511653E+00 0.32446410E+00 0.32381348E+00
|
|
0.32316461E+00 0.32251745E+00 0.32187194E+00 0.32122806E+00 0.32058575E+00
|
|
0.31994499E+00 0.31930575E+00 0.31866800E+00 0.31803171E+00 0.31739688E+00
|
|
gradient corrections used for XC
|
|
5
|
|
core charge-density (partial)
|
|
0.56442351E-01 0.56421077E-01 0.56357299E-01 0.56251146E-01 0.56102835E-01
|
|
0.55912667E-01 0.55681029E-01 0.55408391E-01 0.55095303E-01 0.54742399E-01
|
|
0.54350388E-01 0.53920056E-01 0.53452263E-01 0.52947939E-01 0.52408083E-01
|
|
0.51833759E-01 0.51226093E-01 0.50586268E-01 0.49915524E-01 0.49215149E-01
|
|
0.48486482E-01 0.47730903E-01 0.46949831E-01 0.46144722E-01 0.45317063E-01
|
|
0.44468365E-01 0.43600164E-01 0.42714014E-01 0.41811483E-01 0.40894146E-01
|
|
0.39963588E-01 0.39021390E-01 0.38069135E-01 0.37108396E-01 0.36140735E-01
|
|
0.35167700E-01 0.34190820E-01 0.33211601E-01 0.32231525E-01 0.31252043E-01
|
|
0.30274574E-01 0.29300501E-01 0.28331170E-01 0.27367884E-01 0.26411905E-01
|
|
0.25464445E-01 0.24526673E-01 0.23599703E-01 0.22684600E-01 0.21782376E-01
|
|
0.20893987E-01 0.20020333E-01 0.19162259E-01 0.18320552E-01 0.17495939E-01
|
|
0.16689091E-01 0.15900620E-01 0.15131080E-01 0.14380966E-01 0.13650715E-01
|
|
0.12940708E-01 0.12251270E-01 0.11582668E-01 0.10935117E-01 0.10308777E-01
|
|
0.97037575E-02 0.91201171E-02 0.85578648E-02 0.80169629E-02 0.74973281E-02
|
|
0.69988334E-02 0.65213099E-02 0.60645494E-02 0.56283055E-02 0.52122968E-02
|
|
0.48162079E-02 0.44396926E-02 0.40823754E-02 0.37438540E-02 0.34237016E-02
|
|
0.31214689E-02 0.28366864E-02 0.25688664E-02 0.23175057E-02 0.20820870E-02
|
|
0.18620815E-02 0.16569507E-02 0.14661485E-02 0.12891231E-02 0.11253188E-02
|
|
0.97417775E-03 0.83514194E-03 0.70765457E-03 0.59116180E-03 0.48511414E-03
|
|
0.38896797E-03 0.30218676E-03 0.22424243E-03 0.15461640E-03 0.92800743E-04
|
|
0.38299143E-04 -0.93722166E-05 -0.50683832E-04 -0.86092155E-04 -0.11603895E-03
|
|
-0.14095075E-03 -0.16123837E-03 -0.17729650E-03 -0.18950343E-03 -0.19822075E-03
|
|
-0.20379323E-03 -0.20654872E-03 -0.20679805E-03 -0.20483516E-03 -0.20093710E-03
|
|
-0.19536427E-03 -0.18836052E-03 -0.18015348E-03 -0.17095485E-03 -0.16096069E-03
|
|
-0.15035186E-03 -0.13929441E-03 -0.12794004E-03 -0.11642655E-03 -0.10487840E-03
|
|
-0.93407163E-04 -0.82112137E-04 -0.71080856E-04 -0.60389683E-04 -0.50104382E-04
|
|
-0.40280708E-04 -0.30964995E-04 -0.22194739E-04 -0.13999197E-04 -0.63999563E-05
|
|
0.58847855E-06 0.69581258E-05 0.12706968E-04 0.17838408E-04 0.22360744E-04
|
|
0.26286649E-04 0.29632685E-04 0.32418816E-04 0.34667958E-04 0.36405536E-04
|
|
0.37659071E-04 0.38457785E-04 0.38832227E-04 0.38813925E-04 0.38435059E-04
|
|
0.37728158E-04 0.36725816E-04 0.35460437E-04 0.33963997E-04 0.32267832E-04
|
|
0.30402447E-04 0.28397341E-04 0.26280863E-04 0.24080079E-04 0.21820665E-04
|
|
0.19526809E-04 0.17221143E-04 0.14924685E-04 0.12656793E-04 0.10435148E-04
|
|
0.82757330E-05 0.61928402E-05 0.41990826E-05 0.23054192E-05 0.52119006E-06
|
|
-0.11458395E-05 -0.26894259E-05 -0.41047873E-05 -0.53885371E-05 -0.65386117E-05
|
|
-0.75541941E-05 -0.84356326E-05 -0.91843580E-05 -0.98027973E-05 -0.10294286E-04
|
|
-0.10662983E-04 -0.10913775E-04 -0.11052200E-04 -0.11084349E-04 -0.11016790E-04
|
|
-0.10856481E-04 -0.10610689E-04 -0.10286915E-04 -0.98928204E-05 -0.94361520E-05
|
|
-0.89246806E-05 -0.83661359E-05 -0.77681489E-05 -0.71381978E-05 -0.64835594E-05
|
|
-0.58112638E-05 -0.51280549E-05 -0.44403547E-05 -0.37542328E-05 -0.30753800E-05
|
|
-0.24090866E-05 -0.17602248E-05 -0.11332358E-05 -0.53212055E-06 0.39565931E-07
|
|
0.57871574E-06 0.10826664E-05 0.15491958E-05 0.19765140E-05 0.23632521E-05
|
|
0.27084493E-05 0.30115363E-05 0.32723182E-05 0.34909542E-05 0.36679368E-05
|
|
0.38040689E-05 0.39004403E-05 0.39584031E-05 0.39795467E-05 0.39656720E-05
|
|
0.39187658E-05 0.38409750E-05 0.37345810E-05 0.36019747E-05 0.34456316E-05
|
|
0.32680877E-05 0.30719169E-05 0.28597082E-05 0.26340448E-05 0.23974840E-05
|
|
0.21525388E-05 0.19016601E-05 0.16472209E-05 0.13915014E-05 0.11366764E-05
|
|
0.88480294E-06 0.63781079E-06 0.39749335E-06 0.16550061E-06 -0.56666600E-07
|
|
-0.26766094E-06 -0.46629146E-06 -0.65152518E-06 -0.82248739E-06 -0.97846072E-06
|
|
-0.11188831E-05 -0.12433444E-05 -0.13515826E-05 -0.14434783E-05 -0.15190491E-05
|
|
-0.15784427E-05 -0.16219294E-05 -0.16498946E-05 -0.16628297E-05 -0.16613239E-05
|
|
-0.16460543E-05 -0.16177771E-05 -0.15773176E-05 -0.15255605E-05 -0.14634406E-05
|
|
-0.13919326E-05 -0.13120422E-05 -0.12247964E-05 -0.11312346E-05 -0.10324000E-05
|
|
-0.92933109E-06 -0.82305394E-06 -0.71457448E-06 -0.60487170E-06 -0.49489110E-06
|
|
-0.38553883E-06 -0.27767629E-06 -0.17211539E-06 -0.69614330E-07 0.29125928E-07
|
|
0.12346471E-06 0.21282398E-06 0.29669021E-06 0.37461556E-06 0.44621860E-06
|
|
0.51118443E-06 0.56926432E-06 0.62027488E-06 0.66409665E-06 0.70067242E-06
|
|
0.73000501E-06 0.75215476E-06 0.76723666E-06 0.77541716E-06 0.77691078E-06
|
|
0.77197638E-06 0.76091340E-06 0.74405778E-06 0.72177789E-06 0.69447032E-06
|
|
0.66255563E-06 0.62647410E-06 0.58668150E-06 0.54364492E-06 0.49783862E-06
|
|
0.44974011E-06 0.39982623E-06 0.34856949E-06 0.29643453E-06 0.24387483E-06
|
|
0.19132958E-06 0.13922080E-06 0.87950755E-07 0.37899555E-07 -0.10576954E-07
|
|
-0.57149027E-07 -0.10151459E-06 -0.14340054E-06 -0.18256375E-06 -0.21879188E-06
|
|
-0.25190377E-06 -0.28174979E-06 -0.30821172E-06 -0.33120253E-06 -0.35066592E-06
|
|
-0.36657555E-06 -0.37893417E-06 -0.38777251E-06 -0.39314802E-06 -0.39514340E-06
|
|
-0.39386505E-06 -0.38944139E-06 -0.38202099E-06 -0.37177077E-06 -0.35887396E-06
|
|
-0.34352809E-06 -0.32594297E-06 -0.30633858E-06 -0.28494301E-06 -0.26199037E-06
|
|
-0.23771878E-06 -0.21236834E-06 -0.18617922E-06 -0.15938977E-06 -0.13223472E-06
|
|
-0.10494350E-06 -0.77738619E-07 -0.50834178E-07 -0.24434506E-07 0.12671042E-08
|
|
0.26089513E-07 0.49864727E-07 0.72438755E-07 0.93672325E-07 0.11344147E-06
|
|
0.13163795E-06 0.14816960E-06 0.16296046E-06 0.17595084E-06 0.18709723E-06
|
|
0.19637211E-06 0.20376358E-06 0.20927500E-06 0.21292439E-06 0.21474385E-06
|
|
0.21477880E-06 0.21308723E-06 0.20973880E-06 0.20481393E-06 0.19840281E-06
|
|
0.19060441E-06 0.18152536E-06 0.17127896E-06 0.15998398E-06 0.14776365E-06
|
|
0.13474451E-06 0.12105533E-06 0.10682602E-06 0.92186608E-07 0.77266230E-07
|
|
0.62192122E-07 0.47088714E-07 0.32076748E-07 0.17272452E-07 0.27867808E-08
|
|
-0.11275282E-07 -0.24815352E-07 -0.37742202E-07 -0.49972251E-07 -0.61429971E-07
|
|
-0.72048231E-07 -0.81768553E-07 -0.90541302E-07 -0.98325800E-07 -0.10509037E-06
|
|
-0.11081229E-06 -0.11547773E-06 -0.11908155E-06 -0.12162710E-06 -0.12312594E-06
|
|
-0.12359747E-06 -0.12306858E-06 -0.12157321E-06 -0.11915185E-06 -0.11585104E-06
|
|
-0.11172285E-06 -0.10682428E-06 -0.10121670E-06 -0.94965208E-07 -0.88138051E-07
|
|
-0.80805978E-07 -0.73041624E-07 -0.64918892E-07 -0.56512341E-07 -0.47896587E-07
|
|
-0.39145722E-07 -0.30332755E-07 -0.21529075E-07 -0.12803945E-07 -0.42240228E-08
|
|
0.41470781E-08 0.12249197E-07 0.20025995E-07 0.27425280E-07 0.34399299E-07
|
|
0.40904977E-07 0.46904121E-07 0.52363581E-07 0.57255361E-07 0.61556692E-07
|
|
0.65250063E-07 0.68323210E-07 0.70769063E-07 0.72585656E-07 0.73776001E-07
|
|
0.74347926E-07 0.74313881E-07 0.73690713E-07 0.72499415E-07 0.70764848E-07
|
|
0.68515442E-07 0.65782880E-07 0.62601759E-07 0.59009245E-07 0.55044715E-07
|
|
0.50749389E-07 0.46165964E-07 0.41338238E-07 0.36310746E-07 0.31128390E-07
|
|
0.25836083E-07 0.20478401E-07 0.15099243E-07 0.97415141E-08 0.44468129E-08
|
|
-0.74485259E-09 -0.57953343E-08 -0.10668591E-07 -0.15330911E-07 -0.19751116E-07
|
|
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0.14274282E-07 0.16833412E-07 0.19198473E-07 0.21355578E-07 0.23292793E-07
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0.25000187E-07 0.26469858E-07 0.27695946E-07 0.28674631E-07 0.29404113E-07
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0.29884575E-07 0.30118139E-07 0.30108801E-07 0.29862353E-07 0.29386302E-07
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0.28689764E-07 0.27783361E-07 0.26679100E-07 0.25390250E-07 0.23931205E-07
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0.22317353E-07 0.20564928E-07 0.18690864E-07 0.16712655E-07 0.14648197E-07
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0.53004532E-08 0.65237511E-08 0.76701274E-08 0.87322451E-08 0.97035774E-08
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0.10578441E-07 0.11352023E-07 0.12020398E-07 0.12580543E-07 0.13030339E-07
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0.13368569E-07 0.13594910E-07 0.13709914E-07 0.13714990E-07 0.13612370E-07
|
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0.13405079E-07 0.13096892E-07 0.12692292E-07 0.12196418E-07 0.11615013E-07
|
|
0.10954367E-07 0.10221259E-07 0.94228894E-08 0.85668214E-08 0.76609113E-08
|
|
0.67132432E-08 0.57320614E-08 0.47257034E-08 0.37025336E-08 0.26708777E-08
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0.16389594E-08 0.61483863E-09 -0.39364746E-09 -0.13789407E-08 -0.23338149E-08
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-0.32514246E-08 -0.41253513E-08 -0.49496436E-08 -0.57188547E-08 -0.64280741E-08
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-0.94599001E-08 -0.92839320E-08 -0.90386729E-08 -0.87273783E-08 -0.83537532E-08
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-0.15177675E-08 -0.79231169E-09 -0.74350382E-10 0.63066115E-09 0.13174715E-08
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0.19810702E-08 0.26167212E-08 0.32199954E-08 0.37867980E-08 0.43133947E-08
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0.47964335E-08 0.52329633E-08 0.56204495E-08 0.59567858E-08 0.62403020E-08
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0.64697695E-08 0.66444020E-08 0.67638537E-08 0.68282136E-08 0.68379968E-08
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0.67941326E-08 0.66979497E-08 0.65511585E-08 0.63558309E-08 0.61143774E-08
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0.58295227E-08 0.55042782E-08 0.51419140E-08 0.47459286E-08 0.43200178E-08
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0.38680423E-08 0.33939951E-08 0.29019680E-08 0.23961184E-08 0.18806355E-08
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0.13597079E-08 0.83749074E-09 0.31807437E-09 -0.19454614E-09 -0.69650019E-09
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-0.11954195E-08 -0.81419273E-09 -0.43309569E-09 -0.55091817E-10 0.31693005E-09
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0.68017671E-09 0.10319705E-08 0.13697683E-08 0.16911783E-08 0.19939768E-08
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0.22761217E-08 0.25357659E-08 0.27712679E-08 0.29812010E-08 0.31643610E-08
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|
0.33197715E-08 0.34466877E-08 0.35445985E-08 0.36132261E-08 0.36525245E-08
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|
0.36626761E-08 0.36440862E-08 0.35973762E-08 0.35233756E-08 0.34231114E-08
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0.32977976E-08 0.31488222E-08 0.29777339E-08 0.27862272E-08 0.25761272E-08
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0.23493731E-08 0.21080014E-08 0.18541285E-08 0.15899331E-08 0.13176384E-08
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0.10394939E-08 0.75775796E-09 0.47467978E-09 0.19248250E-09 -0.86653744E-10
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-0.36060793E-09 -0.62733360E-09 -0.88487348E-09 -0.11313732E-08 -0.13650937E-08
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0.15842648E-09 0.36282923E-09 0.56126143E-09 0.75227299E-09 0.93449369E-09
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0.11066426E-08 0.12675364E-08 0.14160974E-08 0.15513599E-08 0.16724762E-08
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0.17787210E-08 0.18694955E-08 0.19443300E-08 0.20028854E-08 0.20449539E-08
|
|
0.20704588E-08 0.20794529E-08 0.20721161E-08 0.20487521E-08 0.20097844E-08
|
|
0.19557510E-08 0.18872984E-08 0.18051752E-08 0.17102248E-08 0.16033771E-08
|
|
0.14856406E-08 0.13580926E-08 0.12218707E-08 0.10781625E-08 0.92819602E-09
|
|
0.77322934E-09 0.61454060E-09 0.45341776E-09 0.29114850E-09 0.12901026E-09
|
|
-0.31739470E-10 -0.18987258E-09 -0.34419939E-09 -0.49357731E-09 -0.63691895E-09
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-0.77319971E-09 -0.90146480E-09 -0.10208356E-08 -0.11305152E-08 -0.12297937E-08
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|
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|
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|
|
-0.66451528E-09 -0.54388058E-09 -0.42072705E-09 -0.29604672E-09 -0.17082934E-09
|
|
-0.46054754E-10 0.77314538E-10 0.19834057E-09 0.31611680E-09 0.42977470E-09
|
|
0.53848992E-09 0.64148803E-09 0.73804981E-09 0.82751604E-09 0.90929171E-09
|
|
0.98284978E-09 0.10477343E-08 0.11035627E-08 0.11500283E-08 0.11869009E-08
|
|
0.12140279E-08 0.12313346E-08 0.12388229E-08 0.12365713E-08 0.12247323E-08
|
|
0.12035306E-08 0.11732603E-08 0.11342820E-08 0.10870183E-08 0.10319504E-08
|
|
0.96961331E-09 0.90059089E-09 0.82551081E-09 0.74503900E-09 0.65987404E-09
|
|
0.57074123E-09 0.47838669E-09 0.38357130E-09 0.28706455E-09 0.18963855E-09
|
|
0.92061993E-10 -0.49057534E-11 -0.10052037E-09 -0.19405813E-09 -0.28482125E-09
|
|
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|
|
-0.49028140E-09 -0.41915010E-09 -0.34569369E-09 -0.27051265E-09 -0.19421294E-09
|
|
-0.11740121E-09 -0.40680138E-10 0.35356193E-10 0.11012678E-09 0.18306801E-09
|
|
0.25363779E-09 0.32131948E-09 0.38562551E-09 0.44610082E-09 0.50232592E-09
|
|
0.55391966E-09 0.60054175E-09 0.64189476E-09 0.67772594E-09 0.70782857E-09
|
|
0.73204295E-09 0.75025705E-09 0.76240675E-09 0.76847572E-09 0.76849492E-09
|
|
0.76254177E-09 0.75073895E-09 0.73325286E-09 0.71029179E-09 0.68210376E-09
|
|
0.64897409E-09 0.61122274E-09 0.56920137E-09 0.52329024E-09 0.47389490E-09
|
|
0.42144269E-09 0.36637925E-09 0.30916474E-09 0.25027019E-09 0.19017364E-09
|
|
0.12935644E-09 0.68299408E-10 0.74791615E-11 -0.52635514E-10 -0.11158720E-09
|
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-0.16893324E-09 -0.22424897E-09 -0.27713076E-09 -0.32719891E-09 -0.37410025E-09
|
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-0.41751054E-09 -0.45713666E-09 -0.49271840E-09 -0.52403014E-09 -0.55088214E-09
|
|
-0.57312154E-09 -0.59063310E-09 -0.60333963E-09 -0.61120207E-09 -0.61421939E-09
|
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-0.61242808E-09 -0.60590140E-09 -0.59474838E-09 -0.57911252E-09 -0.55917027E-09
|
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-0.53512924E-09 -0.50722623E-09 -0.47572504E-09 -0.44091407E-09 -0.40310382E-09
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|
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-0.13273394E-09 -0.83892698E-10 -0.34992119E-10 0.13587868E-10 0.61474424E-10
|
|
0.10830460E-09 0.15372803E-09 0.19740947E-09 0.23903123E-09 0.27829540E-09
|
|
0.31492591E-09 0.34867042E-09 0.37930197E-09 0.40662043E-09 0.43045374E-09
|
|
0.45065887E-09 0.46712261E-09 0.47976207E-09 0.48852495E-09 0.49338961E-09
|
|
kinetic energy density (partial)
|
|
0.11158830E+02 0.11154654E+02 0.11142136E+02 0.11121301E+02 0.11092190E+02
|
|
0.11054862E+02 0.11009393E+02 0.10955873E+02 0.10894411E+02 0.10825129E+02
|
|
0.10748164E+02 0.10663671E+02 0.10571817E+02 0.10472782E+02 0.10366760E+02
|
|
0.10253960E+02 0.10134600E+02 0.10008911E+02 0.98771336E+01 0.97395197E+01
|
|
0.95963298E+01 0.94478329E+01 0.92943060E+01 0.91360328E+01 0.89733033E+01
|
|
0.88064127E+01 0.86356607E+01 0.84613507E+01 0.82837889E+01 0.81032835E+01
|
|
0.79201439E+01 0.77346798E+01 0.75472006E+01 0.73580141E+01 0.71674266E+01
|
|
0.69757411E+01 0.67832576E+01 0.65902715E+01 0.63970733E+01 0.62039482E+01
|
|
0.60111750E+01 0.58190258E+01 0.56277651E+01 0.54376498E+01 0.52489282E+01
|
|
0.50618399E+01 0.48766151E+01 0.46934743E+01 0.45126280E+01 0.43342766E+01
|
|
0.41586095E+01 0.39858056E+01 0.38160326E+01 0.36494472E+01 0.34861946E+01
|
|
0.33264088E+01 0.31702124E+01 0.30177165E+01 0.28690210E+01 0.27242143E+01
|
|
0.25833737E+01 0.24465656E+01 0.23138452E+01 0.21852572E+01 0.20608358E+01
|
|
0.19406050E+01 0.18245789E+01 0.17127616E+01 0.16051483E+01 0.15017251E+01
|
|
0.14024691E+01 0.13073496E+01 0.12163278E+01 0.11293572E+01 0.10463847E+01
|
|
0.96735006E+00 0.89218702E+00 0.82082345E+00 0.75318181E+00 0.68917962E+00
|
|
0.62872986E+00 0.57174141E+00 0.51811949E+00 0.46776603E+00 0.42058018E+00
|
|
0.37645864E+00 0.33529608E+00 0.29698555E+00 0.26141885E+00 0.22848691E+00
|
|
0.19808011E+00 0.17008868E+00 0.14440298E+00 0.12091384E+00 0.99512845E-01
|
|
0.80092646E-01 0.62547192E-01 0.46772000E-01 0.32664385E-01 0.20123680E-01
|
|
0.90514294E-02 -0.64842169E-03 -0.90693658E-02 -0.16302183E-01 -0.22434807E-01
|
|
-0.27552213E-01 -0.31736316E-01 -0.35065886E-01 -0.37616482E-01 -0.39460397E-01
|
|
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|
|
-0.39313600E-01 -0.37955873E-01 -0.36350360E-01 -0.34539761E-01 -0.32563673E-01
|
|
-0.30458667E-01 -0.28258360E-01 -0.25993511E-01 -0.23692105E-01 -0.21379452E-01
|
|
-0.19078293E-01 -0.16808900E-01 -0.14589191E-01 -0.12434836E-01 -0.10359377E-01
|
|
-0.83743355E-02 -0.64893367E-02 -0.47122203E-02 -0.30491589E-02 -0.15047731E-02
|
|
-0.82245798E-04 0.12165648E-02 0.23910148E-02 0.34415656E-02 0.43696789E-02
|
|
0.51777136E-02 0.58688261E-02 0.64468752E-02 0.69163295E-02 0.72821794E-02
|
|
0.75498533E-02 0.77251374E-02 0.78141011E-02 0.78230256E-02 0.77583376E-02
|
|
0.76265477E-02 0.74341926E-02 0.71877830E-02 0.68937548E-02 0.65584257E-02
|
|
0.61879553E-02 0.57883101E-02 0.53652326E-02 0.49242142E-02 0.44704718E-02
|
|
0.40089291E-02 0.35442002E-02 0.30805776E-02 0.26220232E-02 0.21721621E-02
|
|
0.17342797E-02 0.13113210E-02 0.90589312E-03 0.52026921E-03 0.15639537E-03
|
|
-0.18410113E-03 -0.49990165E-03 -0.78998443E-03 -0.10536116E-02 -0.12903151E-02
|
|
-0.14998810E-02 -0.16823342E-02 -0.18379212E-02 -0.19670930E-02 -0.20704881E-02
|
|
-0.21489140E-02 -0.22033302E-02 -0.22348300E-02 -0.22446232E-02 -0.22340190E-02
|
|
-0.22044089E-02 -0.21572506E-02 -0.20940522E-02 -0.20163571E-02 -0.19257294E-02
|
|
-0.18237407E-02 -0.17119568E-02 -0.15919262E-02 -0.14651687E-02 -0.13331652E-02
|
|
-0.11973489E-02 -0.10590963E-02 -0.91972064E-03 -0.78046476E-03 -0.64249598E-03
|
|
-0.50690136E-03 -0.37468398E-03 -0.24676010E-03 -0.12395708E-03 -0.70121574E-05
|
|
0.10342806E-03 0.20680736E-03 0.30265908E-03 0.39060452E-03 0.47035091E-03
|
|
0.54168874E-03 0.60448870E-03 0.65869811E-03 0.70433699E-03 0.74149387E-03
|
|
0.77032120E-03 0.79103063E-03 0.80388804E-03 0.80920849E-03 0.80735100E-03
|
|
0.79871336E-03 0.78372687E-03 0.76285117E-03 0.73656904E-03 0.70538144E-03
|
|
0.66980252E-03 0.63035494E-03 0.58756529E-03 0.54195972E-03 0.49405985E-03
|
|
0.44437894E-03 0.39341819E-03 0.34166355E-03 0.28958257E-03 0.23762175E-03
|
|
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0.84506064E-05 0.96879633E-05 0.10813867E-04 0.11822531E-04 0.12709248E-04
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0.13470399E-04 0.14103449E-04 0.14606936E-04 0.14980457E-04 0.15224636E-04
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0.15341092E-04 0.15332402E-04 0.15202053E-04 0.14954387E-04 0.14594547E-04
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0.14128416E-04 0.13562547E-04 0.12904096E-04 0.12160753E-04 0.11340661E-04
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0.10452346E-04 0.95046398E-05 0.85066000E-05 0.74674367E-05 0.63964352E-05
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0.53028827E-05 0.41959957E-05 0.30848501E-05 0.19783150E-05 0.88498880E-06
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0.29825272E-05 0.35097555E-05 0.39966595E-05 0.44403822E-05 0.48384724E-05
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0.51888940E-05 0.54900319E-05 0.57406941E-05 0.59401112E-05 0.60879320E-05
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0.61842165E-05 0.62294253E-05 0.62244069E-05 0.61703816E-05 0.60689235E-05
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0.59219397E-05 0.57316477E-05 0.55005512E-05 0.52314135E-05 0.49272303E-05
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0.45912009E-05 0.42266986E-05 0.38372407E-05 0.34264574E-05 0.29980617E-05
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0.25558181E-05 0.21035125E-05 0.16449220E-05 0.11837865E-05 0.72377971E-06
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0.11243180E-05 0.13762528E-05 0.16120840E-05 0.18303053E-05 0.20295794E-05
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0.22087445E-05 0.23668202E-05 0.25030104E-05 0.26167064E-05 0.27074872E-05
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0.27751194E-05 0.28195541E-05 0.28409245E-05 0.28395404E-05 0.28158825E-05
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0.27705947E-05 0.27044762E-05 0.26184720E-05 0.25136621E-05 0.23912509E-05
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0.22525553E-05 0.20989917E-05 0.19320635E-05 0.17533472E-05 0.15644791E-05
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0.13671414E-05 0.11630478E-05 0.95393001E-06 0.74152367E-06 0.52755507E-06
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0.31372784E-06 0.10171017E-06 -0.10687732E-06 -0.31047324E-06 -0.50758629E-06
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-0.69680546E-06 -0.87680932E-06 -0.10463745E-05 -0.12043831E-05 -0.13498296E-05
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-0.19568003E-05 -0.19183799E-05 -0.18656627E-05 -0.17993370E-05 -0.17201835E-05
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-0.29319312E-06 -0.14284770E-06 0.57826453E-08 0.15157027E-06 0.29343096E-06
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0.43033152E-06 0.56129682E-06 0.68541621E-06 0.80184944E-06 0.90983177E-06
|
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0.10086785E-05 0.10977887E-05 0.11766486E-05 0.12448334E-05 0.13020094E-05
|
|
0.13479346E-05 0.13824590E-05 0.14055240E-05 0.14171612E-05 0.14174904E-05
|
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0.14067171E-05 0.13851293E-05 0.13530939E-05 0.13110519E-05 0.12595145E-05
|
|
0.11990569E-05 0.11303133E-05 0.10539709E-05 0.97076298E-06 0.88146327E-06
|
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0.78687856E-06 0.68784210E-06 0.58520666E-06 0.47983754E-06 0.37260565E-06
|
|
0.26438067E-06 0.15602432E-06 0.48383858E-07 -0.57714252E-07 -0.16147035E-06
|
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-0.26211728E-06 -0.35892577E-06 -0.45120940E-06 -0.53832915E-06 -0.61969746E-06
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-0.89621756E-06 -0.84953987E-06 -0.79702595E-06 -0.73918577E-06 -0.67656185E-06
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|
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-0.23361940E-06 -0.15440925E-06 -0.75338194E-07 0.29801182E-08 0.79948353E-07
|
|
0.15498982E-06 0.22755260E-06 0.29711338E-06 0.36318103E-06 0.42529987E-06
|
|
0.48305256E-06 0.53606273E-06 0.58399719E-06 0.62656774E-06 0.66353271E-06
|
|
0.69469799E-06 0.71991778E-06 0.73909488E-06 0.75218062E-06 0.75917447E-06
|
|
0.76012320E-06 0.75511974E-06 0.74430170E-06 0.72784955E-06 0.70598451E-06
|
|
0.67896620E-06 0.64708992E-06 0.61068384E-06 0.57010589E-06 0.52574051E-06
|
|
0.47799521E-06 0.42729706E-06 0.37408907E-06 0.31882647E-06 0.26197301E-06
|
|
0.20399722E-06 0.14536870E-06 0.86554478E-07 0.28015442E-07 -0.29797149E-07
|
|
-0.86444990E-07 -0.14150591E-06 -0.19457688E-06 -0.24527684E-06 -0.29324927E-06
|
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-0.33816455E-06 -0.37972213E-06 -0.41765230E-06 -0.45171788E-06 -0.48171546E-06
|
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-0.50747647E-06 -0.52886792E-06 -0.54579285E-06 -0.55819052E-06 -0.56603630E-06
|
|
-0.56934128E-06 -0.56815161E-06 -0.56254761E-06 -0.55264258E-06 -0.53858143E-06
|
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-0.52053901E-06 -0.49871834E-06 -0.47334856E-06 -0.44468276E-06 -0.41299562E-06
|
|
-0.37858097E-06 -0.34174922E-06 -0.30282466E-06 -0.26214279E-06 -0.22004747E-06
|
|
-0.17688822E-06 -0.13301734E-06 -0.88787205E-07 -0.44547493E-07 -0.64254481E-09
|
|
0.42591228E-07 0.84827824E-07 0.12575401E-06 0.16507156E-06 0.20249930E-06
|
|
0.23777508E-06 0.27065745E-06 0.30092725E-06 0.32838894E-06 0.35287176E-06
|
|
0.37423068E-06 0.39234714E-06 0.40712952E-06 0.41851347E-06 0.42646201E-06
|
|
0.43096535E-06 0.43204059E-06 0.42973119E-06 0.42410618E-06 0.41525931E-06
|
|
0.40330787E-06 0.38839151E-06 0.37067076E-06 0.35032550E-06 0.32755329E-06
|
|
0.30256752E-06 0.27559560E-06 0.24687692E-06 0.21666085E-06 0.18520467E-06
|
|
0.15277144E-06 0.11962788E-06 0.86042253E-07 0.52282288E-07 0.18613080E-07
|
|
-0.14704900E-07 -0.47417758E-07 -0.79280047E-07 -0.11005654E-06 -0.13952390E-06
|
|
-0.16747222E-06 -0.19370649E-06 -0.21804784E-06 -0.24033470E-06 -0.26042384E-06
|
|
-0.27819112E-06 -0.29353227E-06 -0.30636335E-06 -0.31662111E-06 -0.32426317E-06
|
|
-0.32926808E-06 -0.33163514E-06 -0.33138413E-06 -0.32855486E-06 -0.32320655E-06
|
|
-0.31541710E-06 -0.30528224E-06 -0.29291449E-06 -0.27844208E-06 -0.26200773E-06
|
|
-0.24376731E-06 -0.22388847E-06 -0.20254917E-06 -0.17993615E-06 -0.15624336E-06
|
|
-0.13167033E-06 -0.10642062E-06 -0.80700093E-07 -0.54715362E-07 -0.28672141E-07
|
|
-0.27736824E-08 0.22780769E-07 0.47797457E-07 0.72089536E-07 0.95478421E-07
|
|
0.11779505E-06 0.13888107E-06 0.15858988E-06 0.17678765E-06 0.19335411E-06
|
|
0.20818338E-06 0.22118449E-06 0.23228195E-06 0.24141607E-06 0.24854323E-06
|
|
0.25363598E-06 0.25668303E-06 0.25768912E-06 0.25667474E-06 0.25367576E-06
|
|
0.24874296E-06 0.24194140E-06 0.23334973E-06 0.22305942E-06 0.21117381E-06
|
|
0.19780723E-06 0.18308388E-06 0.16713679E-06 0.15010667E-06 0.13214066E-06
|
|
0.11339117E-06 0.94014594E-07 0.74170033E-07 0.54018059E-07 0.33719433E-07
|
|
0.13433862E-07 -0.66812242E-08 -0.26471857E-07 -0.45788676E-07 -0.64488021E-07
|
|
-0.82432967E-07 -0.99494291E-07 -0.11555137E-06 -0.13049300E-06 -0.14421812E-06
|
|
-0.15663647E-06 -0.16766913E-06 -0.17724899E-06 -0.18532112E-06 -0.19184298E-06
|
|
-0.19678466E-06 -0.20012888E-06 -0.20187099E-06 -0.20201880E-06 -0.20059241E-06
|
|
-0.19762384E-06 -0.19315664E-06 -0.18724540E-06 -0.17995518E-06 -0.17136089E-06
|
|
-0.16154651E-06 -0.15060443E-06 -0.13863450E-06 -0.12574327E-06 -0.11204300E-06
|
|
-0.97650748E-07 -0.82687394E-07 -0.67276660E-07 -0.51544111E-07 -0.35616158E-07
|
|
-0.19619069E-07 -0.36779953E-08 0.12083982E-07 0.27546779E-07 0.42594200E-07
|
|
0.57114781E-07 0.71002597E-07 0.84158006E-07 0.96488337E-07 0.10790852E-06
|
|
0.11834164E-06 0.12771945E-06 0.13598272E-06 0.14308169E-06 0.14897621E-06
|
|
0.15363602E-06 0.15704082E-06 0.15918028E-06 0.16005402E-06 0.15967150E-06
|
|
0.15805175E-06 0.15522320E-06 0.15122326E-06 0.14609793E-06 0.13990136E-06
|
|
0.13269533E-06 0.12454863E-06 0.11553648E-06 0.10573985E-06 0.95244768E-07
|
|
0.84141567E-07 0.72524166E-07 0.60489274E-07 0.48135613E-07 0.35563129E-07
|
|
0.22872202E-07 0.10162863E-07 -0.24659714E-08 -0.14917257E-07 -0.27096544E-07
|
|
-0.38912677E-07 -0.50278460E-07 -0.61111280E-07 -0.71333690E-07 -0.80873942E-07
|
|
-0.89666474E-07 -0.97652335E-07 -0.10477956E-06 -0.11100350E-06 -0.11628705E-06
|
|
-0.12060084E-06 -0.12392343E-06 -0.12624127E-06 -0.12754881E-06 -0.12784838E-06
|
|
-0.12715009E-06 -0.12547168E-06 -0.12283824E-06 -0.11928198E-06 -0.11484184E-06
|
|
-0.10956316E-06 -0.10349720E-06 -0.96700705E-07 -0.89235374E-07 -0.81167347E-07
|
|
-0.72566618E-07 -0.63506458E-07 -0.54062803E-07 -0.44313634E-07 -0.34338350E-07
|
|
-0.24217135E-07 -0.14030330E-07 -0.38578075E-08 0.62216402E-08 0.16130898E-07
|
|
0.25795103E-07 0.35142199E-07 0.44103457E-07 0.52613970E-07 0.60613107E-07
|
|
0.68044931E-07 0.74858574E-07 0.81008574E-07 0.86455156E-07 0.91164476E-07
|
|
0.95108807E-07 0.98266685E-07 0.10062300E-06 0.10216903E-06 0.10290244E-06
|
|
atomic pseudo charge-density
|
|
0.10000000E+02 0.99832161E+01 0.99332588E+01 0.98512886E+01 0.97391690E+01
|
|
0.95993666E+01 0.94348244E+01 0.92488176E+01 0.90448046E+01 0.88262829E+01
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0.82393541E-08 0.31670832E-08 -0.18249574E-08 -0.66924336E-08 -0.11393106E-07
|
|
-0.15887178E-07 -0.20137620E-07 -0.24110453E-07 -0.27775005E-07 -0.31104123E-07
|
|
-0.34074359E-07 -0.36666104E-07 -0.38863695E-07 -0.40655473E-07 -0.42033813E-07
|
|
-0.42995101E-07 -0.43539688E-07 -0.43671800E-07 -0.43399414E-07 -0.42734101E-07
|
|
-0.41690845E-07 -0.40287822E-07 -0.38546164E-07 -0.36489695E-07 -0.34144648E-07
|
|
-0.31539365E-07 -0.28703986E-07 -0.25670125E-07 -0.22470537E-07 -0.19138789E-07
|
|
-0.15708921E-07 -0.12215120E-07 -0.86913871E-08 -0.51712256E-08 -0.16873345E-08
|
|
0.17286831E-08 0.50465933E-08 0.82377872E-08 0.11275514E-07 0.14135094E-07
|
|
0.16794101E-07 0.19232529E-07 0.21432922E-07 0.23380482E-07 0.25063150E-07
|
|
0.26471653E-07 0.27599532E-07 0.28443134E-07 0.29001583E-07 0.29276723E-07
|
|
0.29273033E-07 0.28997528E-07 0.28459625E-07 0.27671000E-07 0.26645422E-07
|
|
0.25398570E-07 0.23947835E-07 0.22312117E-07 0.20511601E-07 0.18567538E-07
|
|
0.16502010E-07 0.14337699E-07 0.12097657E-07 0.98050696E-08 0.74830317E-08
|
|
0.51543275E-08 0.28412172E-08 0.56523521E-09 -0.16530006E-08 -0.37939651E-08
|
|
-0.58393882E-08 -0.77724004E-08 -0.95776613E-08 -0.11241470E-07 -0.12751857E-07
|
|
-0.14098657E-07 -0.15273561E-07 -0.16270149E-07 -0.17083907E-07 -0.17712219E-07
|
|
-0.18154346E-07 -0.18411382E-07 -0.18486195E-07 -0.18383353E-07 -0.18109037E-07
|
|
-0.17670930E-07 -0.17078109E-07 -0.16340913E-07 -0.15470808E-07 -0.14480241E-07
|
|
-0.13382493E-07 -0.12191521E-07 -0.10921802E-07 -0.95881729E-08 -0.82056712E-08
|
|
-0.67893807E-08 -0.53542769E-08 -0.39150796E-08 -0.24861114E-08 -0.10811641E-08
|
|
0.28662633E-09 0.16048941E-08 0.28621483E-08 0.40478644E-08 0.51525649E-08
|
|
0.61678862E-08 0.70866319E-08 0.79028138E-08 0.86116783E-08 0.92097203E-08
|
|
0.96946825E-08 0.10065543E-07 0.10322491E-07 0.10466886E-07 0.10501214E-07
|
|
0.10429024E-07 0.10254863E-07 0.99841951E-08 0.96233210E-08 0.91792832E-08
|
|
0.86597707E-08 0.80730176E-08 0.74276990E-08 0.67328250E-08 0.59976343E-08
|
|
0.52314875E-08 0.44437624E-08 0.36437519E-08 0.28405654E-08 0.20430349E-08
|
|
0.12596262E-08 0.49835750E-09 -0.23327575E-09 -0.92836828E-09 -0.15806639E-08
|
|
-0.21846059E-08 -0.27353782E-08 -0.32289373E-08 -0.36620348E-08 -0.40322300E-08
|
|
-0.43378938E-08 -0.45782027E-08 -0.47531248E-08 -0.48633961E-08 -0.49104895E-08
|
|
-0.48965757E-08 -0.48244774E-08 -0.46976166E-08 -0.45199574E-08 -0.42959426E-08
|
|
-0.40304281E-08 -0.37286121E-08 -0.33959640E-08 -0.30381502E-08 -0.26609601E-08
|
|
-0.22702325E-08 -0.18717828E-08 -0.14713328E-08 -0.10744427E-08 -0.68644671E-09
|
|
-0.31239274E-09 0.43013197E-10 0.37545733E-09 0.68106255E-09 0.95642663E-09
|
|
0.11986539E-08 0.14053801E-08 0.15747907E-08 0.17056317E-08 0.17972141E-08
|
|
0.18494110E-08 0.18626478E-08 0.18378857E-08 0.17765997E-08 0.16807493E-08
|
|
0.15527451E-08 0.13954103E-08 0.12119366E-08 0.10058375E-08 0.78089780E-09
|
|
0.54111955E-09 0.29066728E-09 0.33811155E-10 -0.22513016E-09 -0.48184656E-09
|
|
-0.73209293E-09 -0.97174421E-09 -0.11968486E-08 -0.14036784E-08 -0.15887770E-08
|
|
-0.17490028E-08 -0.18815684E-08 -0.19840754E-08 -0.20545438E-08 -0.20914364E-08
|
|
-0.20936780E-08 -0.20606684E-08 -0.19922898E-08 -0.18889078E-08 -0.17513669E-08
|
|
-0.15809796E-08 -0.13795103E-08 -0.11491536E-08 -0.89250758E-09 -0.61254235E-09
|
|
-0.31256406E-09 0.38252525E-11 0.33277148E-09 0.67021514E-09 0.10119406E-08
|
|
15.1178079086314 T
|
|
Non local Part
|
|
0 2 1.34778460764971
|
|
-17.9700627495376 10.3754800207271 10.3754800207271
|
|
-12.2139610269654
|
|
Reciprocal Space Part
|
|
0.11565304E+02 0.11529345E+02 0.11421890E+02 0.11244195E+02 0.10998330E+02
|
|
0.10687153E+02 0.10314264E+02 0.98839479E+01 0.94011181E+01 0.88712381E+01
|
|
0.83002432E+01 0.76944538E+01 0.70604836E+01 0.64051455E+01 0.57353546E+01
|
|
0.50580324E+01 0.43800117E+01 0.37079448E+01 0.30482166E+01 0.24068626E+01
|
|
0.17894955E+01 0.12012386E+01 0.64666930E+00 0.12977196E+00 -0.34609829E+00
|
|
-0.77824139E+00 -0.11646270E+01 -0.15038980E+01 -0.17953640E+01 -0.20389835E+01
|
|
-0.22353374E+01 -0.23855929E+01 -0.24914596E+01 -0.25551389E+01 -0.25792666E+01
|
|
-0.25668522E+01 -0.25212134E+01 -0.24459090E+01 -0.23446713E+01 -0.22213378E+01
|
|
-0.20797853E+01 -0.19238664E+01 -0.17573493E+01 -0.15838628E+01 -0.14068459E+01
|
|
-0.12295044E+01 -0.10547731E+01 -0.88528580E+00 -0.72335180E+00 -0.57094008E+00
|
|
-0.42967037E+00 -0.30081133E+00 -0.18528531E+00 -0.83679237E-01 0.37388624E-02
|
|
0.76998411E-01 0.13640057E+00 0.18248904E+00 0.21601824E+00 0.23791951E+00
|
|
0.24926641E+00 0.25123957E+00 0.24509217E+00 0.23211644E+00 0.21361220E+00
|
|
0.19085747E+00 0.16508215E+00 0.13744480E+00 0.10901298E+00 0.80747266E-01
|
|
0.53489077E-01 0.27952291E-01 0.47185925E-02 -0.15763643E-01 -0.33177138E-01
|
|
-0.47330489E-01 -0.58150291E-01 -0.65670976E-01 -0.70022840E-01 -0.71418577E-01
|
|
-0.70139038E-01 -0.66518238E-01 -0.60928429E-01 -0.53765420E-01 -0.45434548E-01
|
|
-0.36337649E-01 -0.26861266E-01 -0.17366339E-01 -0.81795289E-02 0.41370178E-03
|
|
0.81742111E-02 0.14912484E-01 0.20490178E-01 0.24820018E-01 0.27864057E-01
|
|
0.29630770E-01 0.30170759E-01 0.29571579E-01 0.27951852E-01 0.25454841E-01
|
|
Real Space Part
|
|
-0.70118683E+01 -0.70038853E+01 -0.69799589E+01 -0.69401591E+01 -0.68846017E+01
|
|
-0.68134488E+01 -0.67269080E+01 -0.66252324E+01 -0.65087201E+01 -0.63777132E+01
|
|
-0.62325975E+01 -0.60738015E+01 -0.59017956E+01 -0.57170909E+01 -0.55202385E+01
|
|
-0.53118275E+01 -0.50924844E+01 -0.48628711E+01 -0.46236833E+01 -0.43756490E+01
|
|
-0.41195261E+01 -0.38561008E+01 -0.35861852E+01 -0.33106150E+01 -0.30302469E+01
|
|
-0.27459562E+01 -0.24586337E+01 -0.21691833E+01 -0.18785184E+01 -0.15875595E+01
|
|
-0.12972300E+01 -0.10084538E+01 -0.72215120E+00 -0.43923578E+00 -0.16061052E+00
|
|
0.11283568E+00 0.38023173E+00 0.64072807E+00 0.89350032E+00 0.11377530E+01
|
|
0.13727233E+01 0.15976844E+01 0.18119492E+01 0.20148739E+01 0.22058609E+01
|
|
0.23843623E+01 0.25498827E+01 0.27019821E+01 0.28402786E+01 0.29644505E+01
|
|
0.30742387E+01 0.31694486E+01 0.32499512E+01 0.33156851E+01 0.33666566E+01
|
|
0.34029412E+01 0.34246832E+01 0.34320959E+01 0.34254610E+01 0.34051279E+01
|
|
0.33715126E+01 0.33250958E+01 0.32664211E+01 0.31960929E+01 0.31147732E+01
|
|
0.30231789E+01 0.29220783E+01 0.28122874E+01 0.26946655E+01 0.25701115E+01
|
|
0.24395583E+01 0.23039689E+01 0.21643303E+01 0.20216488E+01 0.18769441E+01
|
|
0.17312438E+01 0.15855775E+01 0.14409710E+01 0.12984401E+01 0.11589849E+01
|
|
0.10235839E+01 0.89318800E+00 0.76871473E+00 0.65104269E+00 0.54100578E+00
|
|
0.43938993E+00 0.34693831E+00 0.26398257E+00 0.18995980E+00 0.12524523E+00
|
|
0.70327076E-01 0.25633972E-01 -0.84740670E-02 -0.31707070E-01 -0.43834598E-01
|
|
-0.44783322E-01 -0.34546148E-01 -0.10723168E-01 0.10588568E-02 0.28927103E-14
|
|
Reciprocal Space Part
|
|
0.10213913E+02 0.10165648E+02 0.10021481E+02 0.97832868E+01 0.94541547E+01
|
|
0.90383427E+01 0.85412086E+01 0.79691260E+01 0.73293844E+01 0.66300752E+01
|
|
0.58799666E+01 0.50883682E+01 0.42649887E+01 0.34197892E+01 0.25628337E+01
|
|
0.17041412E+01 0.85353939E+00 0.20524846E-01 -0.78586952E+00 -0.15571970E+01
|
|
-0.22857076E+01 -0.29644455E+01 -0.35873311E+01 -0.41492272E+01 -0.46459882E+01
|
|
-0.50744921E+01 -0.54326550E+01 -0.57194279E+01 -0.59347773E+01 -0.60796493E+01
|
|
-0.61559187E+01 -0.61663243E+01 -0.61143930E+01 -0.60043522E+01 -0.58410344E+01
|
|
-0.56297754E+01 -0.53763075E+01 -0.50866504E+01 -0.47670023E+01 -0.44236317E+01
|
|
-0.40627737E+01 -0.36905306E+01 -0.33127800E+01 -0.29350915E+01 -0.25626520E+01
|
|
-0.22002024E+01 -0.18519849E+01 -0.15217025E+01 -0.12124898E+01 -0.92689637E+00
|
|
-0.66688151E+00 -0.43382007E+00 -0.22851897E+00 -0.51243354E-01 0.98248728E-01
|
|
0.22066404E+00 0.31712571E+00 0.38911987E+00 0.43843871E+00 0.46712135E+00
|
|
0.47739384E+00 0.47160965E+00 0.45219176E+00 0.42157752E+00 0.38216731E+00
|
|
0.33627780E+00 0.28610048E+00 0.23366619E+00 0.18081581E+00 0.12917752E+00
|
|
0.80150567E-01 0.34895564E-01 -0.56689979E-02 -0.40864341E-01 -0.70243577E-01
|
|
-0.93579044E-01 -0.11084546E+00 -0.12219958E+00 -0.12795720E+00 -0.12856798E+00
|
|
-0.12458947E+00 -0.11666022E+00 -0.10547348E+00 -0.91751652E-01 -0.76222288E-01
|
|
-0.59596075E-01 -0.42547251E-01 -0.25696781E-01 -0.95985292E-02 0.52714370E-02
|
|
0.18522348E-01 0.29853096E-01 0.39053569E-01 0.46003165E-01 0.50666758E-01
|
|
0.53088308E-01 0.53382836E-01 0.51726546E-01 0.48346096E-01 0.43507060E-01
|
|
Real Space Part
|
|
-0.21768231E+02 -0.21750563E+02 -0.21697604E+02 -0.21609490E+02 -0.21486450E+02
|
|
-0.21328801E+02 -0.21136951E+02 -0.20911397E+02 -0.20652727E+02 -0.20361613E+02
|
|
-0.20038816E+02 -0.19685182E+02 -0.19301640E+02 -0.18889201E+02 -0.18448958E+02
|
|
-0.17982079E+02 -0.17489811E+02 -0.16973472E+02 -0.16434451E+02 -0.15874203E+02
|
|
-0.15294250E+02 -0.14696170E+02 -0.14081601E+02 -0.13452229E+02 -0.12809791E+02
|
|
-0.12156065E+02 -0.11492866E+02 -0.10822041E+02 -0.10145466E+02 -0.94650329E+01
|
|
-0.87826521E+01 -0.81002398E+01 -0.74197137E+01 -0.67429859E+01 -0.60719559E+01
|
|
-0.54085032E+01 -0.47544801E+01 -0.41117046E+01 -0.34819524E+01 -0.28669502E+01
|
|
-0.22683676E+01 -0.16878099E+01 -0.11268113E+01 -0.58682710E+00 -0.69227296E-01
|
|
0.42471028E+00 0.89380636E+00 0.13369862E+01 0.17532855E+01 0.21418554E+01
|
|
0.25019674E+01 0.28330177E+01 0.31345310E+01 0.34061635E+01 0.36477059E+01
|
|
0.38590847E+01 0.40403639E+01 0.41917458E+01 0.43135700E+01 0.44063133E+01
|
|
0.44705879E+01 0.45071387E+01 0.45168405E+01 0.45006937E+01 0.44598203E+01
|
|
0.43954578E+01 0.43089536E+01 0.42017579E+01 0.40754167E+01 0.39315630E+01
|
|
0.37719088E+01 0.35982356E+01 0.34123844E+01 0.32162461E+01 0.30117503E+01
|
|
0.28008549E+01 0.25855344E+01 0.23677691E+01 0.21495329E+01 0.19327821E+01
|
|
0.17194438E+01 0.15114041E+01 0.13104969E+01 0.11184924E+01 0.93708648E+00
|
|
0.76789193E+00 0.61244114E+00 0.47172676E+00 0.34548348E+00 0.23445784E+00
|
|
0.13952898E+00 0.61496060E-01 0.10602193E-02 -0.41183161E-01 -0.64731141E-01
|
|
-0.69336003E-01 -0.54860315E-01 -0.17267931E-01 0.17095344E-02 0.47962103E-14
|
|
Non local Part
|
|
1 2 1.34778460764971
|
|
-9.31302348049430 -9.20322261248297 -9.20322261248297
|
|
-9.09368704107677
|
|
Reciprocal Space Part
|
|
0.00000000E+00 -0.65354750E+01 -0.13014849E+02 -0.19380971E+02 -0.25574657E+02
|
|
-0.31533858E+02 -0.37193022E+02 -0.42482724E+02 -0.47329599E+02 -0.51656612E+02
|
|
-0.55383691E+02 -0.58428710E+02 -0.60708844E+02 -0.62142223E+02 -0.62649897E+02
|
|
-0.62158013E+02 -0.60600165E+02 -0.57919840E+02 -0.54072862E+02 -0.49029761E+02
|
|
-0.42777980E+02 -0.35323819E+02 -0.26694049E+02 -0.16937107E+02 -0.61238174E+01
|
|
0.56524180E+01 0.18275998E+02 0.31610091E+02 0.45498198E+02 0.59766291E+02
|
|
0.74225509E+02 0.88675344E+02 0.10290726E+03 0.11670867E+03 0.12986716E+03
|
|
0.14217488E+03 0.15343299E+03 0.16345597E+03 0.17207585E+03 0.17914604E+03
|
|
0.18454484E+03 0.18817835E+03 0.18998292E+03 0.18992678E+03 0.18801114E+03
|
|
0.18427039E+03 0.17877160E+03 0.17161329E+03 0.16292345E+03 0.15285680E+03
|
|
0.14159158E+03 0.12932566E+03 0.11627230E+03 0.10265549E+03 0.88705153E+02
|
|
0.74652183E+02 0.60723552E+02 0.47137534E+02 0.34099210E+02 0.21796349E+02
|
|
0.10395753E+02 0.40178115E-01 -0.91541259E+01 -0.17099188E+02 -0.23736374E+02
|
|
-0.29036713E+02 -0.33000503E+02 -0.35656218E+02 -0.37058758E+02 -0.37287110E+02
|
|
-0.36441487E+02 -0.34640038E+02 -0.32015222E+02 -0.28709958E+02 -0.24873653E+02
|
|
-0.20658213E+02 -0.16214153E+02 -0.11686906E+02 -0.72134070E+01 -0.29190605E+01
|
|
0.10848632E+01 0.47033333E+01 0.78591326E+01 0.10493875E+02 0.12568462E+02
|
|
0.14062985E+02 0.14976101E+02 0.15323921E+02 0.15138460E+02 0.14465719E+02
|
|
0.13363460E+02 0.11898762E+02 0.10145428E+02 0.81813417E+01 0.60858324E+01
|
|
0.39371490E+01 0.18100956E+01 -0.22609738E+00 -0.21096179E+01 -0.37875877E+01
|
|
Real Space Part
|
|
0.00000000E+00 0.30351334E+02 0.60579126E+02 0.90560328E+02 0.12017287E+03
|
|
0.14929618E+03 0.17781160E+03 0.20560297E+03 0.23255700E+03 0.25856383E+03
|
|
0.28351743E+03 0.30731606E+03 0.32986276E+03 0.35106571E+03 0.37083871E+03
|
|
0.38910153E+03 0.40578034E+03 0.42080805E+03 0.43412465E+03 0.44567755E+03
|
|
0.45542188E+03 0.46332078E+03 0.46934560E+03 0.47347618E+03 0.47570101E+03
|
|
0.47601735E+03 0.47443144E+03 0.47095849E+03 0.46562278E+03 0.45845766E+03
|
|
0.44950549E+03 0.43881758E+03 0.42645409E+03 0.41248379E+03 0.39698391E+03
|
|
0.38003986E+03 0.36174491E+03 0.34219982E+03 0.32151246E+03 0.29979732E+03
|
|
0.27717504E+03 0.25377182E+03 0.22971887E+03 0.20515170E+03 0.18020950E+03
|
|
0.15503436E+03 0.12977055E+03 0.10456366E+03 0.79559810E+02 0.54904772E+02
|
|
0.30743057E+02 0.72170181E+01 -0.15534091E+02 -0.37375059E+02 -0.58175683E+02
|
|
-0.77811716E+02 -0.96165836E+02 -0.11312859E+03 -0.12859935E+03 -0.14248719E+03
|
|
-0.15471185E+03 -0.16520452E+03 -0.17390874E+03 -0.18078113E+03 -0.18579217E+03
|
|
-0.18892683E+03 -0.19018527E+03 -0.18958328E+03 -0.18715286E+03 -0.18294259E+03
|
|
-0.17701792E+03 -0.16946146E+03 -0.16037310E+03 -0.14987001E+03 -0.13808666E+03
|
|
-0.12517465E+03 -0.11130240E+03 -0.96654841E+02 -0.81432940E+02 -0.65853073E+02
|
|
-0.50146381E+02 -0.34557975E+02 -0.19345964E+02 -0.47805479E+01 0.88574110E+01
|
|
0.21276183E+02 0.32168233E+02 0.41441774E+02 0.49531808E+02 0.56245142E+02
|
|
0.61277979E+02 0.64323097E+02 0.65073678E+02 0.63223952E+02 0.58473764E+02
|
|
0.50513702E+02 0.39043923E+02 0.24220950E+02 0.31640406E+01 -0.20759238E-11
|
|
Reciprocal Space Part
|
|
0.00000000E+00 0.70110182E+01 0.13961645E+02 0.20790461E+02 0.27434067E+02
|
|
0.33826271E+02 0.39897482E+02 0.45574368E+02 0.50779820E+02 0.55433262E+02
|
|
0.59451312E+02 0.62748811E+02 0.65240211E+02 0.66841279E+02 0.67471093E+02
|
|
0.67054263E+02 0.65523321E+02 0.62821198E+02 0.58903697E+02 0.53741890E+02
|
|
0.47324339E+02 0.39659047E+02 0.30775077E+02 0.20723731E+02 0.95792563E+01
|
|
-0.25609989E+01 -0.15577007E+02 -0.29327079E+02 -0.43649495E+02 -0.58364714E+02
|
|
-0.73278147E+02 -0.88183434E+02 -0.10286616E+03 -0.11710791E+03 -0.13069062E+03
|
|
-0.14340104E+03 -0.15503527E+03 -0.16540321E+03 -0.17433279E+03 -0.18167394E+03
|
|
-0.18730212E+03 -0.19112134E+03 -0.19306653E+03 -0.19310535E+03 -0.19123913E+03
|
|
-0.18750317E+03 -0.18196622E+03 -0.17472912E+03 -0.16592282E+03 -0.15570562E+03
|
|
-0.14425977E+03 -0.13178759E+03 -0.11850707E+03 -0.10464716E+03 -0.90442811E+02
|
|
-0.76129978E+02 -0.61940559E+02 -0.48097557E+02 -0.34810487E+02 -0.22271169E+02
|
|
-0.10650011E+02 -0.92861574E-01 0.92814951E+01 0.17383141E+02 0.24152101E+02
|
|
0.29558676E+02 0.33603031E+02 0.36314082E+02 0.37747708E+02 0.37984358E+02
|
|
0.37126138E+02 0.35293444E+02 0.32621276E+02 0.29255298E+02 0.25347795E+02
|
|
0.21053600E+02 0.16526135E+02 0.11913635E+02 0.73556804E+01 0.29800933E+01
|
|
-0.10997090E+01 -0.47868629E+01 -0.80026613E+01 -0.10687591E+02 -0.12801796E+02
|
|
-0.14324979E+02 -0.15255763E+02 -0.15610560E+02 -0.15421988E+02 -0.14736917E+02
|
|
-0.13614203E+02 -0.12122193E+02 -0.10336088E+02 -0.83352416E+01 -0.62004839E+01
|
|
-0.40115404E+01 -0.18446259E+01 0.22972511E+00 0.21485375E+01 0.38579397E+01
|
|
Real Space Part
|
|
0.00000000E+00 -0.30766977E+02 -0.61408405E+02 -0.91799233E+02 -0.12181542E+03
|
|
-0.15133441E+03 -0.18023566E+03 -0.20840110E+03 -0.23571564E+03 -0.26206763E+03
|
|
-0.28734934E+03 -0.31145742E+03 -0.33429336E+03 -0.35576389E+03 -0.37578146E+03
|
|
-0.39426460E+03 -0.41113833E+03 -0.42633453E+03 -0.43979231E+03 -0.45145831E+03
|
|
-0.46128703E+03 -0.46924109E+03 -0.47529152E+03 -0.47941794E+03 -0.48160876E+03
|
|
-0.48186136E+03 -0.48018220E+03 -0.47658690E+03 -0.47110028E+03 -0.46375640E+03
|
|
-0.45459847E+03 -0.44367881E+03 -0.43105872E+03 -0.41680827E+03 -0.40100614E+03
|
|
-0.38373929E+03 -0.36510268E+03 -0.34519891E+03 -0.32413776E+03 -0.30203577E+03
|
|
-0.27901570E+03 -0.25520598E+03 -0.23074009E+03 -0.20575592E+03 -0.18039504E+03
|
|
-0.15480200E+03 -0.12912351E+03 -0.10350766E+03 -0.78103028E+02 -0.53057829E+02
|
|
-0.28518989E+02 -0.46312192E+01 0.18463938E+02 0.40629067E+02 0.61731862E+02
|
|
0.81646093E+02 0.10025259E+03 0.11744020E+03 0.13310676E+03 0.14716001E+03
|
|
0.15951852E+03 0.17011255E+03 0.17888492E+03 0.18579179E+03 0.19080340E+03
|
|
0.19390478E+03 0.19509636E+03 0.19439454E+03 0.19183220E+03 0.18745907E+03
|
|
0.18134209E+03 0.17356562E+03 0.16423161E+03 0.15345961E+03 0.14138676E+03
|
|
0.12816760E+03 0.11397383E+03 0.98993887E+02 0.83432560E+02 0.67510282E+02
|
|
0.51462505E+02 0.35538883E+02 0.20002280E+02 0.51278495E+01 -0.87984228E+01
|
|
-0.21479510E+02 -0.32602310E+02 -0.42073572E+02 -0.50336719E+02 -0.57195048E+02
|
|
-0.62339201E+02 -0.65456371E+02 -0.66234202E+02 -0.64361440E+02 -0.59532582E+02
|
|
-0.51432730E+02 -0.39756759E+02 -0.24664311E+02 -0.32220384E+01 0.21139507E-11
|
|
Non local Part
|
|
2 2 1.34778460764971
|
|
-1.50445579660336 -2.24440542166578 -2.24440542166578
|
|
-3.33112749067106
|
|
Reciprocal Space Part
|
|
0.00000000E+00 0.55034344E+00 0.21822141E+01 0.48386956E+01 0.84267858E+01
|
|
0.12820128E+02 0.17862726E+02 0.23373528E+02 0.29151760E+02 0.34982844E+02
|
|
0.40644735E+02 0.45914494E+02 0.50574910E+02 0.54420982E+02 0.57266064E+02
|
|
0.58947519E+02 0.59331700E+02 0.58318132E+02 0.55842761E+02 0.51880199E+02
|
|
0.46444884E+02 0.39591135E+02 0.31412096E+02 0.22037612E+02 0.11631075E+02
|
|
0.38536696E+00 -0.11482020E+02 -0.23734525E+02 -0.36122574E+02 -0.48389975E+02
|
|
-0.60280483E+02 -0.71544342E+02 -0.81944634E+02 -0.91263255E+02 -0.99306368E+02
|
|
-0.10590917E+03 -0.11093989E+03 -0.11430283E+03 -0.11594050E+03 -0.11583472E+03
|
|
-0.11400662E+03 -0.11051574E+03 -0.10545800E+03 -0.98962892E+02 -0.91189766E+02
|
|
-0.82323405E+02 -0.72569058E+02 -0.62147006E+02 -0.51286861E+02 -0.40221734E+02
|
|
-0.29182446E+02 -0.18391929E+02 -0.80599689E+01 0.16215820E+01 0.10482993E+02
|
|
0.18380157E+02 0.25197321E+02 0.30848994E+02 0.35281003E+02 0.38470690E+02
|
|
0.40426271E+02 0.41185400E+02 0.40812999E+02 0.39398441E+02 0.37052175E+02
|
|
0.33901923E+02 0.30088544E+02 0.25761717E+02 0.21075549E+02 0.16184247E+02
|
|
0.11237971E+02 0.63789707E+01 0.17381172E+01 -0.25680976E+01 -0.64400212E+01
|
|
-0.97967127E+01 -0.12577196E+02 -0.14741086E+02 -0.16268589E+02 -0.17159914E+02
|
|
-0.17434127E+02 -0.17127513E+02 -0.16291513E+02 -0.14990315E+02 -0.13298190E+02
|
|
-0.11296661E+02 -0.90715958E+01 -0.67103262E+01 -0.42988638E+01 -0.19193064E+01
|
|
0.35250110E+00 0.24489886E+01 0.43125186E+01 0.58966448E+01 0.71669522E+01
|
|
0.81014703E+01 0.86906694E+01 0.89370575E+01 0.88544111E+01 0.84666829E+01
|
|
Real Space Part
|
|
0.00000000E+00 -0.63742276E-01 -0.25512261E+00 -0.57459822E+00 -0.10229202E+01
|
|
-0.16011173E+01 -0.23104727E+01 -0.31524952E+01 -0.41288837E+01 -0.52414852E+01
|
|
-0.64922474E+01 -0.78831652E+01 -0.94162218E+01 -0.11093324E+02 -0.12916234E+02
|
|
-0.14886494E+02 -0.17005349E+02 -0.19273666E+02 -0.21691846E+02 -0.24259741E+02
|
|
-0.26976560E+02 -0.29840781E+02 -0.32850060E+02 -0.36001139E+02 -0.39289756E+02
|
|
-0.42710560E+02 -0.46257025E+02 -0.49921372E+02 -0.53694492E+02 -0.57565885E+02
|
|
-0.61523593E+02 -0.65554153E+02 -0.69642558E+02 -0.73772226E+02 -0.77924985E+02
|
|
-0.82081072E+02 -0.86219146E+02 -0.90316319E+02 -0.94348200E+02 -0.98288965E+02
|
|
-0.10211144E+03 -0.10578720E+03 -0.10928672E+03 -0.11257948E+03 -0.11563418E+03
|
|
-0.11841889E+03 -0.12090130E+03 -0.12304894E+03 -0.12482943E+03 -0.12621075E+03
|
|
-0.12716158E+03 -0.12765157E+03 -0.12765170E+03 -0.12713462E+03 -0.12607503E+03
|
|
-0.12445005E+03 -0.12223959E+03 -0.11942679E+03 -0.11599837E+03 -0.11194510E+03
|
|
-0.10726211E+03 -0.10194940E+03 -0.96012119E+02 -0.89461039E+02 -0.82312865E+02
|
|
-0.74590598E+02 -0.66323861E+02 -0.57549192E+02 -0.48310310E+02 -0.38658351E+02
|
|
-0.28652062E+02 -0.18357951E+02 -0.78503996E+01 0.27882931E+01 0.13467894E+02
|
|
0.24090277E+02 0.34549549E+02 0.44732219E+02 0.54517397E+02 0.63777133E+02
|
|
0.72376746E+02 0.80175252E+02 0.87025889E+02 0.92776628E+02 0.97271025E+02
|
|
0.10034772E+03 0.10183559E+03 0.10175873E+03 0.10061824E+03 0.98367606E+02
|
|
0.94863468E+02 0.89959556E+02 0.83509445E+02 0.75366453E+02 0.65387192E+02
|
|
0.53417377E+02 0.39308398E+02 0.23324040E+02 0.29484438E+01 -0.19112072E-11
|
|
Reciprocal Space Part
|
|
0.00000000E+00 -0.34176916E+00 -0.13549519E+01 -0.30035324E+01 -0.52286673E+01
|
|
-0.79504255E+01 -0.11070152E+02 -0.14473389E+02 -0.18033265E+02 -0.21614269E+02
|
|
-0.25076272E+02 -0.28278717E+02 -0.31084822E+02 -0.33365699E+02 -0.35004262E+02
|
|
-0.35898806E+02 -0.35966167E+02 -0.35144362E+02 -0.33394645E+02 -0.30702905E+02
|
|
-0.27080383E+02 -0.22563681E+02 -0.17214061E+02 -0.11116061E+02 -0.43754637E+01
|
|
0.28833230E+01 0.10520396E+02 0.18383911E+02 0.26313966E+02 0.34146692E+02
|
|
0.41718447E+02 0.48870001E+02 0.55450582E+02 0.61321688E+02 0.66360556E+02
|
|
0.70463191E+02 0.73546894E+02 0.75552195E+02 0.76444182E+02 0.76213158E+02
|
|
0.74874650E+02 0.72468753E+02 0.69058851E+02 0.64729747E+02 0.59585270E+02
|
|
0.53745429E+02 0.47343197E+02 0.40521016E+02 0.33427126E+02 0.26211823E+02
|
|
0.19023741E+02 0.12006259E+02 0.52941359E+01 -0.98955354E+00 -0.67360956E+01
|
|
-0.11853370E+02 -0.16267587E+02 -0.19924494E+02 -0.22790033E+02 -0.24850448E+02
|
|
-0.26111856E+02 -0.26599303E+02 -0.26355354E+02 -0.25438264E+02 -0.23919799E+02
|
|
-0.21882775E+02 -0.19418395E+02 -0.16623462E+02 -0.13597552E+02 -0.10440231E+02
|
|
-0.72483836E+01 -0.41137361E+01 -0.11206243E+01 0.16559293E+01 0.41517916E+01
|
|
0.63149161E+01 0.81061421E+01 0.94995884E+01 0.10482647E+02 0.11055595E+02
|
|
0.11230853E+02 0.11031921E+02 0.10492047E+02 0.96526730E+01 0.85617143E+01
|
|
0.72717367E+01 0.58380846E+01 0.43170230E+01 0.27639486E+01 0.12317196E+01
|
|
-0.23084724E+00 -0.15802767E+01 -0.27794993E+01 -0.37986589E+01 -0.46156503E+01
|
|
-0.52163829E+01 -0.55947750E+01 -0.57524922E+01 -0.56984502E+01 -0.54481093E+01
|
|
Real Space Part
|
|
0.00000000E+00 0.44354116E-01 0.17750200E+00 0.39969819E+00 0.71135998E+00
|
|
0.11130571E+01 0.16054973E+01 0.21895078E+01 0.28660128E+01 0.36360074E+01
|
|
0.45005272E+01 0.54606147E+01 0.65172819E+01 0.76714701E+01 0.89240057E+01
|
|
0.10275554E+02 0.11726570E+02 0.13277247E+02 0.14927462E+02 0.16676724E+02
|
|
0.18524113E+02 0.20468228E+02 0.22507126E+02 0.24638267E+02 0.26858460E+02
|
|
0.29163805E+02 0.31549643E+02 0.34010507E+02 0.36540076E+02 0.39131134E+02
|
|
0.41775531E+02 0.44464158E+02 0.47186920E+02 0.49932718E+02 0.52689446E+02
|
|
0.55443988E+02 0.58182230E+02 0.60889084E+02 0.63548514E+02 0.66143588E+02
|
|
0.68656530E+02 0.71068790E+02 0.73361130E+02 0.75513716E+02 0.77506231E+02
|
|
0.79318002E+02 0.80928132E+02 0.82315659E+02 0.83459717E+02 0.84339720E+02
|
|
0.84935550E+02 0.85227763E+02 0.85197804E+02 0.84828233E+02 0.84102960E+02
|
|
0.83007487E+02 0.81529156E+02 0.79657406E+02 0.77384024E+02 0.74703411E+02
|
|
0.71612832E+02 0.68112674E+02 0.64206694E+02 0.59902261E+02 0.55210590E+02
|
|
0.50146955E+02 0.44730905E+02 0.38986440E+02 0.32942189E+02 0.26631547E+02
|
|
0.20092805E+02 0.13369238E+02 0.65091746E+01 -0.43397681E+00 -0.74017240E+01
|
|
-0.14330518E+02 -0.21151841E+02 -0.27792316E+02 -0.34173838E+02 -0.40213798E+02
|
|
-0.45825296E+02 -0.50917417E+02 -0.55395573E+02 -0.59161838E+02 -0.62115488E+02
|
|
-0.64152689E+02 -0.65163373E+02 -0.65163270E+02 -0.64475222E+02 -0.63069196E+02
|
|
-0.60852844E+02 -0.57732025E+02 -0.53612575E+02 -0.48400240E+02 -0.42002954E+02
|
|
-0.34321718E+02 -0.25261246E+02 -0.14991429E+02 -0.18953118E+01 0.12284826E-11
|
|
PAW radial sets
|
|
363 1.19292929792843
|
|
(5E20.12)
|
|
augmentation charges (non sperical)
|
|
-0.147875785466E+00 0.341635285018E+00 0.688257015873E-01 0.674623675882E-01 0.373172938966E-01
|
|
0.626028267644E-01 0.341635285018E+00 -0.273429680786E+00 0.160598199885E+00 0.154765175524E+00
|
|
0.554322113280E-01 0.868159136675E-01 0.688257015873E-01 0.160598199885E+00 0.165208041447E+00
|
|
0.160122553323E+00 0.689648261308E-01 0.112259161846E+00 0.674623675882E-01 0.154765175524E+00
|
|
0.160122553323E+00 0.155147588402E+00 0.665420401073E-01 0.108376707902E+00 0.373172938966E-01
|
|
0.554322113280E-01 0.689648261308E-01 0.665420401073E-01 0.309895301146E-01 0.506582605569E-01
|
|
0.626028267644E-01 0.868159136675E-01 0.112259161846E+00 0.108376707902E+00 0.506582605569E-01
|
|
0.826853721431E-01
|
|
uccopancies in atom
|
|
0.200000000251E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.199900000192E+01 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.200000000240E+01
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.200000001595E-03 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00
|
|
grid
|
|
0.516206835015E-04 0.532992593511E-04 0.550324182998E-04 0.568219352538E-04 0.586696428349E-04
|
|
0.605774332570E-04 0.625472602643E-04 0.645811411318E-04 0.666811587312E-04 0.688494636640E-04
|
|
0.710882764639E-04 0.733998898710E-04 0.757866711792E-04 0.782510646614E-04 0.807955940716E-04
|
|
0.834228652305E-04 0.861355686932E-04 0.889364825051E-04 0.918284750468E-04 0.948145079713E-04
|
|
0.978976392372E-04 0.101081026240E-03 0.104367929048E-03 0.107761713734E-03 0.111265855832E-03
|
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|
|
-0.485077024396E+02 -0.471504173109E+02 -0.458321796708E+02 -0.445474773839E+02 -0.432916500456E+02
|
|
-0.420612872622E+02 -0.408543426238E+02 -0.396700416378E+02 -0.385086673674E+02 -0.373712944371E+02
|
|
-0.362595124511E+02 -0.351751568197E+02 -0.341200539415E+02 -0.330957879981E+02 -0.321035034924E+02
|
|
-0.311437641464E+02 -0.302164881718E+02 -0.293209692578E+02 -0.284559750834E+02 -0.276198984876E+02
|
|
-0.268109279726E+02 -0.260272064583E+02 -0.252669572462E+02
|
|
core charge-density
|
|
0.381855044404E-02 0.405973375761E-02 0.431611589384E-02 0.458865126689E-02 0.487835389415E-02
|
|
0.518630108666E-02 0.551363736478E-02 0.586157861288E-02 0.623141648707E-02 0.662452309118E-02
|
|
0.704235593678E-02 0.748646320417E-02 0.795848932207E-02 0.846018088469E-02 0.899339292638E-02
|
|
0.956009557403E-02 0.101623811004E-01 0.108024714004E-01 0.114827259164E-01 0.122056500368E-01
|
|
0.129739039971E-01 0.137903123103E-01 0.146578737583E-01 0.155797719765E-01 0.165593866637E-01
|
|
0.176003054542E-01 0.187063364887E-01 0.198815217232E-01 0.211301510170E-01 0.224567770432E-01
|
|
0.238662310672E-01 0.253636396397E-01 0.269544422566E-01 0.286444100344E-01 0.304396654604E-01
|
|
0.323467032710E-01 0.343724125207E-01 0.365240999036E-01 0.388095143935E-01 0.412368732697E-01
|
|
0.438148896023E-01 0.465528012685E-01 0.494604015795E-01 0.525480715972E-01 0.558268142250E-01
|
|
0.593082901592E-01 0.630048557905E-01 0.669296031488E-01 0.710964019877E-01 0.755199441074E-01
|
|
0.802157900179E-01 0.852004180478E-01 0.904912760063E-01 0.961068355079E-01 0.102066649074E+00
|
|
0.108391410122E+00 0.115103015967E+00 0.122224633939E+00 0.129780770755E+00 0.137797345241E+00
|
|
0.146301764547E+00 0.155323003956E+00 0.164891690417E+00 0.175040189903E+00 0.185802698723E+00
|
|
0.197215338882E+00 0.209316257596E+00 0.222145731065E+00 0.235746272577E+00 0.250162745035E+00
|
|
0.265442477967E+00 0.281635389074E+00 0.298794110349E+00 0.316974118795E+00 0.336233871732E+00
|
|
0.356634946675E+00 0.378242185726E+00 0.401123844398E+00 0.425351744756E+00 0.451001432729E+00
|
|
0.478152339376E+00 0.506887945878E+00 0.537295951959E+00 0.569468447367E+00 0.603502086004E+00
|
|
0.639498262220E+00 0.677563288691E+00 0.717808575224E+00 0.760350807767E+00 0.805312126742E+00
|
|
0.852820303770E+00 0.903008915689E+00 0.956017514678E+00 0.101199179312E+01 0.107108374171E+01
|
|
0.113345179918E+01 0.119926099177E+01 0.126868306039E+01 0.134189657343E+01 0.141908702257E+01
|
|
0.150044689908E+01 0.158617574779E+01 0.167648019538E+01 0.177157394992E+01 0.187167776776E+01
|
|
0.197701938397E+01 0.208783340217E+01 0.220436113904E+01 0.232685041906E+01 0.245555531397E+01
|
|
0.259073582190E+01 0.273265748029E+01 0.288159090657E+01 0.303781126048E+01 0.320159762129E+01
|
|
0.337323227325E+01 0.355299989222E+01 0.374118662616E+01 0.393807906237E+01 0.414396307370E+01
|
|
0.435912253654E+01 0.458383791296E+01 0.481838468979E+01 0.506303166744E+01 0.531803909186E+01
|
|
0.558365662309E+01 0.586012113506E+01 0.614765434135E+01 0.644646024321E+01 0.675672239699E+01
|
|
0.707860099939E+01 0.741222979090E+01 0.775771277941E+01 0.811512078817E+01 0.848448783485E+01
|
|
0.886580735114E+01 0.925902825551E+01 0.966405089518E+01 0.100807228772E+02 0.105088348132E+02
|
|
0.109481160052E+02 0.113982301087E+02 0.118587708094E+02 0.123292575601E+02 0.128091314278E+02
|
|
0.132977511088E+02 0.137943891739E+02 0.142982286157E+02 0.148083597745E+02 0.153237777248E+02
|
|
0.158433802162E+02 0.163659662616E+02 0.168902354779E+02 0.174147882855E+02 0.179381270789E+02
|
|
0.184586584840E+02 0.189746968191E+02 0.194844688770E+02 0.199861201453E+02 0.204777225749E+02
|
|
0.209572840056E+02 0.214227593423E+02 0.218720635689E+02 0.223030866655E+02 0.227137104790E+02
|
|
0.231018275708E+02 0.234653620377E+02 0.238022922690E+02 0.241106755658E+02 0.243886745063E+02
|
|
0.246345848932E+02 0.248468650700E+02 0.250241663375E+02 0.251653641433E+02 0.252695896563E+02
|
|
0.253362612786E+02 0.253651155796E+02 0.253562370812E+02 0.253100862592E+02 0.252275250757E+02
|
|
0.251098393070E+02 0.249587568939E+02 0.247764615149E+02 0.245656005681E+02 0.243292867527E+02
|
|
0.240710924618E+02 0.237950362449E+02 0.235055606639E+02 0.232075009622E+02 0.229060440850E+02
|
|
0.226066777398E+02 0.223151293586E+02 0.220372950273E+02 0.217791586731E+02 0.215467020499E+02
|
|
0.213458063252E+02 0.211821463532E+02 0.210610790066E+02 0.209875272362E+02 0.209658618275E+02
|
|
0.209997830838E+02 0.210922050014E+02 0.212451447090E+02 0.214596201823E+02 0.217355594016E+02
|
|
0.220717242033E+02 0.224656520736E+02 0.229136190266E+02 0.234106264957E+02 0.239504148304E+02
|
|
0.245255055396E+02 0.251272738573E+02 0.257460525578E+02 0.263712672300E+02 0.269916024389E+02
|
|
0.275951973586E+02 0.281698685453E+02 0.287033565573E+02 0.291835921431E+02 0.295989767522E+02
|
|
0.299386712146E+02 0.301928856172E+02 0.303531627194E+02 0.304126467228E+02 0.303663288806E+02
|
|
0.302112613306E+02 0.299467306958E+02 0.295743834451E+02 0.290982957648E+02 0.285249817709E+02
|
|
0.278633353076E+02 0.271245023016E+02 0.263216826720E+02 0.254698630773E+02 0.245854842593E+02
|
|
0.236860493365E+02 0.227896819956E+02 0.219146460034E+02 0.210788396476E+02 0.202992804653E+02
|
|
0.195915967489E+02 0.189695427411E+02 0.184445540972E+02 0.180253592577E+02 0.177176611626E+02
|
|
0.175239023705E+02 0.174431258925E+02 0.174709429458E+02 0.175996173675E+02 0.178182721987E+02
|
|
0.181132149189E+02 0.184683661991E+02 0.188657689033E+02 0.192861535962E+02 0.197095405258E+02
|
|
0.201158601326E+02 0.204855730624E+02 0.208002684488E+02 0.210432180544E+02 0.211998646541E+02
|
|
0.212582258541E+02 0.212091989058E+02 0.210467572788E+02 0.207680352427E+02 0.203733019600E+02
|
|
0.198658313441E+02 0.192516779990E+02 0.185393727924E+02 0.177395539668E+02 0.168645511415E+02
|
|
0.159279401325E+02 0.149440862816E+02 0.139276931030E+02 0.128933715884E+02 0.118552436846E+02
|
|
0.108265913057E+02 0.981956001530E+01 0.884492384578E+01 0.791191540642E+01 0.702812224443E+01
|
|
0.619944764716E+01 0.543013027349E+01 0.472281463166E+01 0.407866147659E+01 0.349748734508E+01
|
|
0.297792486256E+01 0.251760007676E+01 0.211332616852E+01 0.176131015510E+01 0.145736091281E+01
|
|
0.119708056925E+01 0.976024024328E+00 0.789822345466E+00 0.634274383596E+00 0.505413732158E+00
|
|
0.399556269730E+00 0.313331328259E+00 0.243698506937E+00 0.187952041757E+00 0.143714812447E+00
|
|
0.108924170963E+00 0.818117242090E-01 0.608790293861E-01 0.448709152258E-01 0.327478664528E-01
|
|
0.236586275409E-01 0.169139111513E-01 0.119618475552E-01 0.836559112430E-02 0.578331326118E-02
|
|
0.395065959804E-02 0.266563225694E-02 0.177577280834E-02 0.116746438078E-02 0.757137558103E-03
|
|
0.484149495800E-03 0.305104562760E-03 0.189393801420E-03 0.115746303410E-03 0.696056517925E-04
|
|
0.411669055399E-04 0.239326759090E-04 0.136694707808E-04 0.766674079759E-05 0.422031735966E-05
|
|
0.227885121178E-05 0.120631772604E-05 0.625600437150E-06 0.317627072395E-06 0.157762834364E-06
|
|
0.766001230769E-07 0.363289529153E-07 0.168161163504E-07 0.759079522424E-08 0.333859947213E-08
|
|
0.142945337542E-08 0.595255479135E-09 0.240851713149E-09 0.945978268456E-10 0.360294995901E-10
|
|
0.132932654318E-10 0.474617663813E-11 0.163805993041E-11 0.545904385608E-12 0.175478027490E-12
|
|
0.543445584076E-13 0.161961333429E-13 0.463946482718E-14 0.127581306975E-14 0.336364352029E-15
|
|
0.849093617802E-16 0.204936355640E-16 0.472248250791E-17 0.103741843910E-17 0.216914283316E-18
|
|
0.430988237619E-19 0.812368256464E-20 0.145008434999E-20 0.244683627182E-21 0.389567615548E-22
|
|
0.584115335363E-23 0.823189914183E-24 0.108820497189E-24
|
|
kinetic energy-density
|
|
0.990974966378E+04 0.994040467184E+04 0.997278898869E+04 0.100069578850E+05 0.100429686991E+05
|
|
0.100808808626E+05 0.101207559380E+05 0.101626578734E+05 0.102066534182E+05 0.102528113153E+05
|
|
0.103012035484E+05 0.103519048851E+05 0.104049939210E+05 0.104605515885E+05 0.105186634194E+05
|
|
0.105794178124E+05 0.106429081722E+05 0.107092314626E+05 0.107784892993E+05 0.108507883954E+05
|
|
0.109262400532E+05 0.110049610349E+05 0.110870736890E+05 0.111727061296E+05 0.112619924271E+05
|
|
0.113550730736E+05 0.114520954520E+05 0.115532136770E+05 0.116585891510E+05 0.117683910420E+05
|
|
0.118827962978E+05 0.120019902833E+05 0.121261669670E+05 0.122555293974E+05 0.123902900505E+05
|
|
0.125306713098E+05 0.126769059095E+05 0.128292373391E+05 0.129879204298E+05 0.131532218382E+05
|
|
0.133254206005E+05 0.135048087338E+05 0.136916918584E+05 0.138863898450E+05 0.140892375131E+05
|
|
0.143005853552E+05 0.145208003185E+05 0.147502666029E+05 0.149893865250E+05 0.152385814128E+05
|
|
0.154982925522E+05 0.157689821780E+05 0.160511345312E+05 0.163452569225E+05 0.166518809170E+05
|
|
0.169715635288E+05 0.173048884486E+05 0.176524674342E+05 0.180149416035E+05 0.183929829908E+05
|
|
0.187872959217E+05 0.191986187152E+05 0.196277252754E+05 0.200754267713E+05 0.205425735256E+05
|
|
0.210300567873E+05 0.215388107187E+05 0.220698143889E+05 0.226240939203E+05 0.232027245973E+05
|
|
0.238068331559E+05 0.244376001804E+05 0.250962623808E+05 0.257841152771E+05 0.265025156194E+05
|
|
0.272528841687E+05 0.280367083746E+05 0.288555452362E+05 0.297110241521E+05 0.306048499339E+05
|
|
0.315388058031E+05 0.325147564729E+05 0.335346513660E+05 0.346005276430E+05 0.357145137715E+05
|
|
0.368788322189E+05 0.380958033449E+05 0.393678483593E+05 0.406974925567E+05 0.420873686131E+05
|
|
0.435402198269E+05 0.450589033377E+05 0.466463927121E+05 0.483057814361E+05 0.500402853372E+05
|
|
0.518532450320E+05 0.537481286919E+05 0.557285336690E+05 0.577981887137E+05 0.599609550566E+05
|
|
0.622208276849E+05 0.645819357649E+05 0.670485428277E+05 0.696250461239E+05 0.723159754611E+05
|
|
0.751259913299E+05 0.780598821033E+05 0.811225603275E+05 0.843190582509E+05 0.876545218055E+05
|
|
0.911342038225E+05 0.947634557084E+05 0.985477176216E+05 0.102492507251E+06 0.106603406790E+06
|
|
0.110886048105E+06 0.115346095919E+06 0.119989228932E+06 0.124821118531E+06 0.129847405281E+06
|
|
0.135073672725E+06 0.140505418392E+06 0.146148022147E+06 0.152006711262E+06 0.158086522527E+06
|
|
0.164392260864E+06 0.170928454730E+06 0.177699307617E+06 0.184708646443E+06 0.191959865400E+06
|
|
0.199455867103E+06 0.207198998716E+06 0.215190985129E+06 0.223432858111E+06 0.231924881422E+06
|
|
0.240666472985E+06 0.249656123040E+06 0.258891309502E+06 0.268368410445E+06 0.278082614048E+06
|
|
0.288027826549E+06 0.298196578865E+06 0.308579932340E+06 0.319167384444E+06 0.329946775352E+06
|
|
0.340904196172E+06 0.352023900165E+06 0.363288217975E+06 0.374677478148E+06 0.386169934573E+06
|
|
0.397741702255E+06 0.409366703140E+06 0.421016623760E+06 0.432660886737E+06 0.444266637668E+06
|
|
0.455798750237E+06 0.467219850701E+06 0.478490364622E+06 0.489568587611E+06 0.500410782221E+06
|
|
0.510971303009E+06 0.521202751685E+06 0.531056164031E+06 0.540481230116E+06 0.549426548941E+06
|
|
0.557839918581E+06 0.565668662130E+06 0.572859989520E+06 0.579361394702E+06 0.585121087119E+06
|
|
0.590088455501E+06 0.594214561684E+06 0.597452661015E+06 0.599758745188E+06 0.601092102705E+06
|
|
0.601415890811E+06 0.600697712445E+06 0.598910190283E+06 0.596031529690E+06 0.592046061088E+06
|
|
0.586944752023E+06 0.580725678413E+06 0.573394444071E+06 0.564964537561E+06 0.555457615342E+06
|
|
0.544903700453E+06 0.533341286686E+06 0.520817339060E+06 0.507387182568E+06 0.493114272952E+06
|
|
0.478069844928E+06 0.462332435568E+06 0.445987282748E+06 0.429125601030E+06 0.411843739457E+06
|
|
0.394242228048E+06 0.376424721686E+06 0.358496853591E+06 0.340565001904E+06 0.322735009280E+06
|
|
0.305110843311E+06 0.287793246666E+06 0.270878396458E+06 0.254456606996E+06 0.238611109129E+06
|
|
0.223416937038E+06 0.208939948627E+06 0.195235999848E+06 0.182350287877E+06 0.170316873445E+06
|
|
0.159158389319E+06 0.148885939098E+06 0.139499188374E+06 0.130986647971E+06 0.123326146404E+06
|
|
0.116485485365E+06 0.110423268160E+06 0.105089886601E+06 0.100428647701E+06 0.963770173671E+05
|
|
0.928679551082E+05 0.898313111407E+05 0.871952557876E+05 0.848877101817E+05 0.828377476985E+05
|
|
0.809769359861E+05 0.792405915450E+05 0.775689203506E+05 0.759080210353E+05 0.742107297578E+05
|
|
0.724372893420E+05 0.705558287524E+05 0.685426428912E+05 0.663822667773E+05 0.640673431094E+05
|
|
0.615982871926E+05 0.589827591765E+05 0.562349600362E+05 0.533747741630E+05 0.504267876177E+05
|
|
0.474192149801E+05 0.443827689675E+05 0.413495039319E+05 0.383516608781E+05 0.354205373459E+05
|
|
0.325854178531E+05 0.298726002109E+05 0.273045856613E+05 0.248994761035E+05 0.226706266501E+05
|
|
0.206265498542E+05 0.187710279852E+05 0.171033715449E+05 0.156187830053E+05 0.143088138122E+05
|
|
0.131619109172E+05 0.121640394392E+05 0.112993563577E+05 0.105509042433E+05 0.990129290798E+04
|
|
0.933333876856E+04 0.883063538506E+04 0.837803390116E+04 0.796201888245E+04 0.757097197606E+04
|
|
0.719532329005E+04 0.682759647582E+04 0.646235881772E+04 0.609609139369E+04 0.572699662764E+04
|
|
0.535476131908E+04 0.498029284339E+04 0.460544465454E+04 0.423274504515E+04 0.386514041414E+04
|
|
0.350576165568E+04 0.315771941008E+04 0.282393233316E+04 0.250699016319E+04 0.220905305289E+04
|
|
0.193178696770E+04 0.167633542501E+04 0.144332450700E+04 0.123289658214E+04 0.104476302842E+04
|
|
0.878262795310E+03 0.732415199051E+03 0.605965160300E+03 0.497431944868E+03 0.405174674896E+03
|
|
0.327474060427E+03 0.262613649190E+03 0.208942988346E+03 0.164917213986E+03 0.129118242687E+03
|
|
0.100264644355E+03 0.772147792036E+02 0.589653092562E+02 0.446460925311E+02 0.335122266739E+02
|
|
0.249340250907E+02 0.183857033931E+02 0.134334787056E+02 0.972366306046E+01 0.697119863540E+01
|
|
0.494895516137E+01 0.347799745582E+01 0.241893629159E+01 0.166439918756E+01 0.113259898031E+01
|
|
0.761935598565E+00 0.506538874781E+00 0.332644941448E+00 0.215693417924E+00 0.138034651897E+00
|
|
0.871434606366E-01 0.542461022715E-01 0.332790040266E-01 0.201098181684E-01 0.119628693567E-01
|
|
0.700151018501E-02 0.402911608627E-02 0.227838792350E-02 0.126533011005E-02 0.689798255247E-03
|
|
0.368958402021E-03 0.193530389167E-03 0.994904135782E-04 0.500933388192E-04 0.246844991096E-04
|
|
0.118953315062E-04 0.560129674253E-05 0.257515736580E-05 0.115493157372E-05 0.504857950792E-06
|
|
0.214908152099E-06 0.890026546362E-07 0.358260747425E-07 0.140024957763E-07 0.530848175387E-08
|
|
0.194997789408E-08 0.693281068621E-09 0.238302033569E-09 0.791038554996E-10 0.253294763536E-10
|
|
0.781472525289E-11 0.232033773967E-11 0.662243253453E-12 0.181458070325E-12 0.476730213458E-13
|
|
0.119930840376E-13 0.288503852151E-14 0.662689778305E-15 0.145129433255E-15 0.302557882635E-16
|
|
0.599463502546E-17 0.112689820996E-17 0.200638513660E-18 0.337727340511E-19 0.536451688529E-20
|
|
0.802553161084E-21 0.112859583199E-21 0.148882343907E-22
|
|
mkinetic energy-density pseudized
|
|
0.109842191696E-06 0.117101925576E-06 0.124841472675E-06 0.133092544999E-06 0.141888950476E-06
|
|
0.151266731480E-06 0.161264312513E-06 0.171922657645E-06 0.183285438357E-06 0.195399212485E-06
|
|
0.208313614982E-06 0.222081561296E-06 0.236759464181E-06 0.252407464846E-06 0.269089679376E-06
|
|
0.286874461442E-06 0.305834682372E-06 0.326048029734E-06 0.347597325652E-06 0.370570866164E-06
|
|
0.395062783002E-06 0.421173429290E-06 0.449009790728E-06 0.478685923957E-06 0.510323423894E-06
|
|
0.544051921952E-06 0.580009617193E-06 0.618343842584E-06 0.659211668679E-06 0.702780547199E-06
|
|
0.749228997144E-06 0.798747336261E-06 0.851538460848E-06 0.907818677101E-06 0.967818587403E-06
|
|
0.103178403520E-05 0.109997711230E-05 0.117267723279E-05 0.125018227789E-05 0.133280981649E-05
|
|
0.142089840636E-05 0.151480898135E-05 0.161492633027E-05 0.172166067353E-05 0.183544934396E-05
|
|
0.195675857874E-05 0.208608542978E-05 0.222395980028E-05 0.237094661598E-05 0.252764813987E-05
|
|
0.269470643991E-05 0.287280601981E-05 0.306267662370E-05 0.326509622619E-05 0.348089422000E-05
|
|
0.371095481432E-05 0.395622065773E-05 0.421769670061E-05 0.449645431276E-05 0.479363567325E-05
|
|
0.511045845029E-05 0.544822079053E-05 0.580830663801E-05 0.619219140466E-05 0.660144801567E-05
|
|
0.703775335424E-05 0.750289513247E-05 0.799877921614E-05 0.852743743383E-05 0.909103590194E-05
|
|
0.969188390007E-05 0.103324433329E-04 0.110153388175E-04 0.117433684372E-04 0.125195152063E-04
|
|
0.133469592923E-04 0.142290910466E-04 0.151695248951E-04 0.161721141482E-04 0.172409667885E-04
|
|
0.183804623031E-04 0.195952696270E-04 0.208903662734E-04 0.222710587278E-04 0.237430041905E-04
|
|
0.253122337548E-04 0.269851771189E-04 0.287686889293E-04 0.306700768660E-04 0.326971315839E-04
|
|
0.348581586327E-04 0.371620124860E-04 0.396181328203E-04 0.422365831907E-04 0.450280922628E-04
|
|
0.480040977695E-04 0.511767933732E-04 0.545591786240E-04 0.581651122205E-04 0.620093687893E-04
|
|
0.661076994175E-04 0.704768961854E-04 0.751348609632E-04 0.801006787549E-04 0.853946958878E-04
|
|
0.910386033700E-04 0.970555257558E-04 0.103470115883E-03 0.110308655871E-03 0.117599164794E-03
|
|
0.125371513463E-03 0.133657546803E-03 0.142491214305E-03 0.151908709106E-03 0.161948616255E-03
|
|
0.172652070772E-03 0.184062926160E-03 0.196227934037E-03 0.209196935650E-03 0.223023066031E-03
|
|
0.237762971647E-03 0.253477042423E-03 0.270229659097E-03 0.288089456917E-03 0.307129606749E-03
|
|
0.327428114764E-03 0.349068141909E-03 0.372138344488E-03 0.396733237230E-03 0.422953580343E-03
|
|
0.450906792122E-03 0.480707388810E-03 0.512477453497E-03 0.546347135991E-03 0.582455185681E-03
|
|
0.620949519590E-03 0.661987827924E-03 0.705738219592E-03 0.752379910338E-03 0.802103956288E-03
|
|
0.855114035903E-03 0.911627283539E-03 0.971875177997E-03 0.103610448969E-02 0.110457829033E-02
|
|
0.117757702910E-02 0.125539967996E-02 0.133836496448E-02 0.142681265531E-02 0.152110496560E-02
|
|
0.162162802999E-02 0.172879348318E-02 0.184304014246E-02 0.196483580109E-02 0.209467913980E-02
|
|
0.223310176410E-02 0.238067037566E-02 0.253798908659E-02 0.270570188598E-02 0.288449526857E-02
|
|
0.307510103628E-02 0.327829928377E-02 0.349492158018E-02 0.372585435976E-02 0.397204253501E-02
|
|
0.423449334686E-02 0.451428046731E-02 0.481254837095E-02 0.513051699270E-02 0.546948669059E-02
|
|
0.583084353300E-02 0.621606493167E-02 0.662672564259E-02 0.706450415855E-02 0.753118951862E-02
|
|
0.802868856130E-02 0.855903364976E-02 0.912439089948E-02 0.972706894024E-02 0.103695282467E-01
|
|
0.110543910735E-01 0.117844520330E-01 0.125626893574E-01 0.133922768862E-01 0.142765968267E-01
|
|
0.152192533350E-01 0.162240869681E-01 0.172951900618E-01 0.184369230916E-01 0.196539320769E-01
|
|
0.209511670916E-01 0.223339019494E-01 0.238077551340E-01 0.253787120494E-01 0.270531486683E-01
|
|
0.288378566619E-01 0.307400700969E-01 0.327674937923E-01 0.349283334291E-01 0.372313275147E-01
|
|
0.396857813046E-01 0.423016027901E-01 0.450893408654E-01 0.480602257902E-01 0.512262120690E-01
|
|
0.546000238731E-01 0.581952031320E-01 0.620261604274E-01 0.661082288235E-01 0.704577207703E-01
|
|
0.750919882171E-01 0.800294860756E-01 0.852898391677E-01 0.908939127962E-01 0.968638870668E-01
|
|
0.103223335090E+00 0.109997305177E+00 0.117212407146E+00 0.124896902815E+00 0.133080800779E+00
|
|
0.141795955517E+00 0.151076170844E+00 0.160957307739E+00 0.171477396472E+00 0.182676752968E+00
|
|
0.194598099260E+00 0.207286687824E+00 0.220790429531E+00 0.235160024833E+00 0.250449097738E+00
|
|
0.266714331981E+00 0.284015608671E+00 0.302416144559E+00 0.321982629860E+00 0.342785364380E+00
|
|
0.364898390474E+00 0.388399621064E+00 0.413370960678E+00 0.439898417118E+00 0.468072200965E+00
|
|
0.497986809719E+00 0.529741092875E+00 0.563438293668E+00 0.599186062642E+00 0.637096437490E+00
|
|
0.677285782861E+00 0.719874682988E+00 0.764987779071E+00 0.812753542314E+00 0.863303972419E+00
|
|
0.916774210107E+00 0.973302050938E+00 0.103302734628E+01 0.109609127575E+01 0.116263547392E+01
|
|
0.123280099225E+01 0.130672707574E+01 0.138454973166E+01 0.146640006635E+01 0.155240236403E+01
|
|
0.164267188019E+01 0.173731232051E+01 0.183641297522E+01 0.194004547817E+01 0.204826015940E+01
|
|
0.216108196080E+01 0.227850588580E+01 0.240049195676E+01 0.252695965794E+01 0.265778184792E+01
|
|
0.279277813394E+01 0.293170771147E+01 0.307426168714E+01 0.322005492139E+01 0.336861745031E+01
|
|
0.351938557448E+01 0.367169273744E+01 0.382476035732E+01 0.397768882474E+01 0.412944893728E+01
|
|
0.427887410704E+01 0.442465375344E+01 0.456532837773E+01 0.469928690867E+01 0.482476700866E+01
|
|
0.493985913413E+01 0.504251524921E+01 0.513056319238E+01 0.520172778406E+01 0.525365982886E+01
|
|
0.528397419595E+01 0.529029813756E+01 0.527033090765E+01 0.522191554428E+01 0.514312334947E+01
|
|
0.503235110397E+01 0.488843035187E+01 0.471074714029E+01 0.449936936045E+01 0.425517727225E+01
|
|
0.397999087845E+01 0.367668554061E+01 0.334928462167E+01 0.300301507038E+01 0.264430886765E+01
|
|
0.228073035787E+01 0.192080702724E+01 0.157373974129E+01 0.124896845517E+01 0.955571779580E+00
|
|
0.701484521442E+00 0.492527571169E+00 0.331260516054E+00 0.215690317820E+00 0.138034651897E+00
|
|
0.871434606366E-01 0.542461022715E-01 0.332790040266E-01 0.201098181684E-01 0.119628693567E-01
|
|
0.700151018501E-02 0.402911608627E-02 0.227838792350E-02 0.126533011005E-02 0.689798255247E-03
|
|
0.368958402021E-03 0.193530389167E-03 0.994904135782E-04 0.500933388192E-04 0.246844991096E-04
|
|
0.118953315062E-04 0.560129674253E-05 0.257515736580E-05 0.115493157372E-05 0.504857950792E-06
|
|
0.214908152099E-06 0.890026546362E-07 0.358260747425E-07 0.140024957763E-07 0.530848175387E-08
|
|
0.194997789408E-08 0.693281068621E-09 0.238302033569E-09 0.791038554996E-10 0.253294763536E-10
|
|
0.781472525289E-11 0.232033773967E-11 0.662243253453E-12 0.181458070325E-12 0.476730213458E-13
|
|
0.119930840376E-13 0.288503852151E-14 0.662689778305E-15 0.145129433255E-15 0.302557882635E-16
|
|
0.599463502546E-17 0.112689820996E-17 0.200638513660E-18 0.337727340511E-19 0.536451688529E-20
|
|
0.802553161084E-21 0.112859583199E-21 0.148882343907E-22
|
|
local pseudopotential core
|
|
-0.235967727185E+03 -0.235967482533E+03 -0.235967245583E+03 -0.235967016093E+03 -0.235966793828E+03
|
|
-0.235966578560E+03 -0.235966370068E+03 -0.235966168138E+03 -0.235965972565E+03 -0.235965783146E+03
|
|
-0.235965599689E+03 -0.235965422005E+03 -0.235965249912E+03 -0.235965083234E+03 -0.235964921800E+03
|
|
-0.235964765444E+03 -0.235964614007E+03 -0.235964467332E+03 -0.235964325269E+03 -0.235964187673E+03
|
|
-0.235964054402E+03 -0.235963925321E+03 -0.235963800295E+03 -0.235963679197E+03 -0.235963561903E+03
|
|
-0.235963448292E+03 -0.235963338247E+03 -0.235963231656E+03 -0.235963128408E+03 -0.235963028398E+03
|
|
-0.235962931522E+03 -0.235962837681E+03 -0.235962746779E+03 -0.235962658721E+03 -0.235962573417E+03
|
|
-0.235962490779E+03 -0.235962410722E+03 -0.235962333162E+03 -0.235962258019E+03 -0.235962185217E+03
|
|
-0.235962114679E+03 -0.235962046332E+03 -0.235961980105E+03 -0.235961915929E+03 -0.235961853737E+03
|
|
-0.235961793465E+03 -0.235961735050E+03 -0.235961678429E+03 -0.235961623544E+03 -0.235961570337E+03
|
|
-0.235961518752E+03 -0.235961468733E+03 -0.235961420228E+03 -0.235961373186E+03 -0.235961327555E+03
|
|
-0.235961283287E+03 -0.235961240333E+03 -0.235961198648E+03 -0.235961158186E+03 -0.235961118901E+03
|
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-0.235961080752E+03 -0.235961043694E+03 -0.235961007688E+03 -0.235960972691E+03 -0.235960938663E+03
|
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-0.235960905567E+03 -0.235960873362E+03 -0.235960842011E+03 -0.235960811476E+03 -0.235960781721E+03
|
|
-0.235960752709E+03 -0.235960724403E+03 -0.235960696767E+03 -0.235960669767E+03 -0.235960643366E+03
|
|
-0.235960617528E+03 -0.235960592219E+03 -0.235960567403E+03 -0.235960543044E+03 -0.235960519107E+03
|
|
-0.235960495555E+03 -0.235960472352E+03 -0.235960449460E+03 -0.235960426843E+03 -0.235960404462E+03
|
|
-0.235960382279E+03 -0.235960360253E+03 -0.235960338343E+03 -0.235960316509E+03 -0.235960294707E+03
|
|
-0.235960272892E+03 -0.235960251020E+03 -0.235960229041E+03 -0.235960206908E+03 -0.235960184570E+03
|
|
-0.235960161972E+03 -0.235960139059E+03 -0.235960115774E+03 -0.235960092057E+03 -0.235960067842E+03
|
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-0.235960043065E+03 -0.235960017655E+03 -0.235959991539E+03 -0.235959964639E+03 -0.235959936873E+03
|
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-0.235959908157E+03 -0.235959878399E+03 -0.235959847503E+03 -0.235959815369E+03 -0.235959781888E+03
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-0.235959746948E+03 -0.235959710428E+03 -0.235959672202E+03 -0.235959632133E+03 -0.235959590078E+03
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-0.235958487958E+03 -0.235958378835E+03 -0.235958262872E+03 -0.235958139606E+03 -0.235958008543E+03
|
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-0.235957026401E+03 -0.235956823921E+03 -0.235956608330E+03 -0.235956378752E+03 -0.235956134255E+03
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|
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-0.235954293474E+03 -0.235953912726E+03 -0.235953507011E+03 -0.235953074673E+03 -0.235952613946E+03
|
|
-0.235952122949E+03 -0.235951599674E+03 -0.235951041985E+03 -0.235950447601E+03 -0.235949814091E+03
|
|
-0.235949138867E+03 -0.235948419165E+03 -0.235947652043E+03 -0.235946834362E+03 -0.235945962777E+03
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-0.235945033721E+03 -0.235944043393E+03 -0.235942987740E+03 -0.235941862441E+03 -0.235940662892E+03
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-0.235939384181E+03 -0.235938021075E+03 -0.235936567994E+03 -0.235935018990E+03 -0.235933367721E+03
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-0.235857920587E+03 -0.235851177305E+03 -0.235843988693E+03 -0.235836325359E+03 -0.235828155973E+03
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-0.235693566795E+03 -0.235675974494E+03 -0.235657221577E+03 -0.235637231618E+03 -0.235615923178E+03
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-0.235593209480E+03 -0.235568998060E+03 -0.235543190403E+03 -0.235515681543E+03 -0.235486359652E+03
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-0.232546933557E+03 -0.232323872944E+03 -0.232086411022E+03 -0.231833642132E+03 -0.231564606966E+03
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-0.184925449419E+03 -0.182213086662E+03 -0.179401940107E+03 -0.176494455623E+03 -0.173493994722E+03
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-0.170404867873E+03 -0.167232327136E+03 -0.163982497674E+03 -0.160662220086E+03 -0.157278766072E+03
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-0.153839381363E+03 -0.150350611020E+03 -0.146817392598E+03 -0.143241993501E+03 -0.139623044231E+03
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-0.135955146139E+03 -0.132229654562E+03 -0.128436991112E+03 -0.124570052288E+03 -0.120680355035E+03
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-0.996221327872E+02 -0.964847055616E+02 -0.934460899985E+02 -0.905031732631E+02 -0.876529395151E+02
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-0.848924668553E+02 -0.822189260637E+02 -0.796295802447E+02 -0.771217787576E+02 -0.746929547736E+02
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-0.723406222639E+02 -0.700623721006E+02 -0.678558721239E+02 -0.657188612967E+02 -0.636491524848E+02
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-0.616446252082E+02 -0.597032268454E+02 -0.578229701109E+02 -0.560019283349E+02 -0.542382372248E+02
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-0.525300908038E+02 -0.508757395639E+02 -0.492734897209E+02 -0.477217003852E+02 -0.462187822711E+02
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-0.447631962690E+02 -0.433534516617E+02 -0.419881046813E+02 -0.406657569838E+02 -0.393850543843E+02
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-0.381446852608E+02 -0.369433794013E+02 -0.357799065716E+02 -0.346530753188E+02 -0.335617317151E+02
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|
-0.276987282829E+02 -0.268264008340E+02 -0.259815459784E+02
|
|
pspotential valence only
|
|
-0.178863986301E+03 -0.178863741654E+03 -0.178863504710E+03 -0.178863275227E+03 -0.178863052969E+03
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-0.178860313742E+03 -0.178860184681E+03 -0.178860059677E+03 -0.178859938603E+03 -0.178859821333E+03
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-0.178858750619E+03 -0.178858670615E+03 -0.178858593113E+03 -0.178858518031E+03 -0.178858445294E+03
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-0.178858374825E+03 -0.178858306551E+03 -0.178858240403E+03 -0.178858176311E+03 -0.178858114209E+03
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-0.178858054033E+03 -0.178857995719E+03 -0.178857939206E+03 -0.178857884437E+03 -0.178857831353E+03
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-0.178857779899E+03 -0.178857730020E+03 -0.178857681665E+03 -0.178857634781E+03 -0.178857589320E+03
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-0.178857170127E+03 -0.178857138288E+03 -0.178857107327E+03 -0.178857077208E+03 -0.178857047896E+03
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-0.178857019355E+03 -0.178856991553E+03 -0.178856964454E+03 -0.178856938026E+03 -0.178856912235E+03
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-0.178856887048E+03 -0.178856862432E+03 -0.178856838355E+03 -0.178856814784E+03 -0.178856791687E+03
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-0.178856238739E+03 -0.178856213710E+03 -0.178856187856E+03 -0.178856161096E+03 -0.178856133346E+03
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-0.178855461699E+03 -0.178855397760E+03 -0.178855330032E+03 -0.178855258252E+03 -0.178855182138E+03
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-0.178847815237E+03 -0.178847255301E+03 -0.178846658504E+03 -0.178846022404E+03 -0.178845344401E+03
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-0.178776884079E+03 -0.178771641198E+03 -0.178766052126E+03 -0.178760094021E+03 -0.178753742533E+03
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-0.178746971710E+03 -0.178739753892E+03 -0.178732059598E+03 -0.178723857406E+03 -0.178715113831E+03
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-0.178705793181E+03 -0.178695857422E+03 -0.178685266017E+03 -0.178673975770E+03 -0.178661940645E+03
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-0.178649111588E+03 -0.178635436324E+03 -0.178620859153E+03 -0.178605320723E+03 -0.178588757794E+03
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-0.178571102988E+03 -0.178552284519E+03 -0.178532225908E+03 -0.178510845680E+03 -0.178488057042E+03
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-0.178463767541E+03 -0.178437878698E+03 -0.178410285627E+03 -0.178380876616E+03 -0.178349532701E+03
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-0.178316127196E+03 -0.178280525206E+03 -0.178242583107E+03 -0.178202147991E+03 -0.178159057085E+03
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-0.173887686975E+03 -0.173567481221E+03 -0.173227214929E+03 -0.172865709871E+03 -0.172481729484E+03
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-0.169628990670E+03 -0.169047952806E+03 -0.168432352720E+03 -0.167780410677E+03 -0.167090294107E+03
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-0.156423493232E+03 -0.155123997364E+03 -0.153762072574E+03 -0.152336489788E+03 -0.150846275573E+03
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-0.149290763745E+03 -0.147669652665E+03 -0.145983068153E+03 -0.144231631645E+03 -0.142416532687E+03
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-0.130345671711E+03 -0.128180756995E+03 -0.125989792311E+03 -0.123781087012E+03 -0.121563252945E+03
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-0.119344715237E+03 -0.117133001440E+03 -0.114933794326E+03 -0.112749824364E+03 -0.110579853421E+03
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|
-0.108418228129E+03 -0.106255603741E+03 -0.104081192268E+03 -0.101886102243E+03 -0.996671314321E+02
|
|
-0.974368641793E+02 -0.951934227078E+02 -0.929403358134E+02 -0.907051330224E+02 -0.884980437523E+02
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|
-0.863172052702E+02 -0.841567604525E+02 -0.820020180068E+02 -0.798352493564E+02 -0.776476870653E+02
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-0.754487106761E+02 -0.732622600487E+02 -0.711136852387E+02 -0.690196981718E+02 -0.669871505814E+02
|
|
-0.650167841269E+02 -0.631070445177E+02 -0.612562306734E+02 -0.594632799706E+02 -0.577278408960E+02
|
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-0.560500323979E+02 -0.544300521489E+02 -0.528676811433E+02 -0.513617554255E+02 -0.499097592904E+02
|
|
-0.485077024396E+02 -0.471504173109E+02 -0.458321796708E+02 -0.445474773839E+02 -0.432916500456E+02
|
|
-0.420612872622E+02 -0.408543426238E+02 -0.396700416378E+02 -0.385086673674E+02 -0.373712944371E+02
|
|
-0.362595124511E+02 -0.351751568197E+02 -0.341200539415E+02 -0.330957879981E+02 -0.321035034924E+02
|
|
-0.311437641464E+02 -0.302164881718E+02 -0.293209692578E+02 -0.284559750834E+02 -0.276198984876E+02
|
|
-0.268109279726E+02 -0.260272064583E+02 -0.252669572462E+02
|
|
core charge-density (pseudized)
|
|
0.551084138745E-09 0.587506611122E-09 0.626336332031E-09 0.667732402297E-09 0.711864438097E-09
|
|
0.758913265951E-09 0.809071663635E-09 0.862545150071E-09 0.919552827414E-09 0.980328278811E-09
|
|
0.104512052547E-08 0.111419504702E-08 0.118783486926E-08 0.126634172384E-08 0.135003728459E-08
|
|
0.143926448552E-08 0.153438892597E-08 0.163580036861E-08 0.174391433648E-08 0.185917381550E-08
|
|
0.198205106959E-08 0.211304957574E-08 0.225270608692E-08 0.240159283137E-08 0.256031985730E-08
|
|
0.272953753241E-08 0.290993920878E-08 0.310226406378E-08 0.330730012875E-08 0.352588751791E-08
|
|
0.375892187063E-08 0.400735802120E-08 0.427221391118E-08 0.455457476029E-08 0.485559751301E-08
|
|
0.517651557901E-08 0.551864388693E-08 0.588338427212E-08 0.627223122059E-08 0.668677799242E-08
|
|
0.712872314999E-08 0.759987751770E-08 0.810217160155E-08 0.863766349925E-08 0.920854733298E-08
|
|
0.981716223960E-08 0.104660019550E-07 0.111577250318E-07 0.118951657327E-07 0.126813456433E-07
|
|
0.135194860527E-07 0.144130211528E-07 0.153656121086E-07 0.163811620605E-07 0.174638321159E-07
|
|
0.186180583997E-07 0.198485702300E-07 0.211604094967E-07 0.225589513192E-07 0.240499260710E-07
|
|
0.256394428585E-07 0.273340145529E-07 0.291405844752E-07 0.310665548462E-07 0.331198171153E-07
|
|
0.353087842954E-07 0.376424254334E-07 0.401303023601E-07 0.427826088680E-07 0.456102124787E-07
|
|
0.486246989717E-07 0.518384198543E-07 0.552645429707E-07 0.589171064545E-07 0.628110762482E-07
|
|
0.669624074230E-07 0.713881095521E-07 0.761063164042E-07 0.811363602436E-07 0.864988510399E-07
|
|
0.922157609134E-07 0.983105141616E-07 0.104808083235E-06 0.111735091055E-06 0.119119920100E-06
|
|
0.126992828687E-06 0.135386074959E-06 0.144334049043E-06 0.153873413963E-06 0.164043255852E-06
|
|
0.174885244100E-06 0.186443802077E-06 0.198766289147E-06 0.211903194707E-06 0.225908345050E-06
|
|
0.240839123899E-06 0.256756707513E-06 0.273726315337E-06 0.291817477209E-06 0.311104318229E-06
|
|
0.331665862451E-06 0.353586356651E-06 0.376955615479E-06 0.401869389435E-06 0.428429757145E-06
|
|
0.456745543574E-06 0.486932765868E-06 0.519115108654E-06 0.553424430759E-06 0.590001305399E-06
|
|
0.628995596072E-06 0.670567070504E-06 0.714886055154E-06 0.762134132975E-06 0.812504887272E-06
|
|
0.866204694715E-06 0.923453570738E-06 0.984486070805E-06 0.104955225121E-05 0.111891869336E-05
|
|
0.119286959573E-05 0.127170793796E-05 0.135575672181E-05 0.144536029417E-05 0.154088575742E-05
|
|
0.164272447292E-05 0.175129366387E-05 0.186703812399E-05 0.199043203910E-05 0.212198092895E-05
|
|
0.226222371735E-05 0.241173493892E-05 0.257112709167E-05 0.274105314482E-05 0.292220921225E-05
|
|
0.311533740247E-05 0.332122885668E-05 0.354072698740E-05 0.377473093092E-05 0.402419922750E-05
|
|
0.429015374458E-05 0.457368385875E-05 0.487595091369E-05 0.519819297229E-05 0.554172988210E-05
|
|
0.590796867502E-05 0.629840932300E-05 0.671465087328E-05 0.715839798815E-05 0.763146791577E-05
|
|
0.813579792037E-05 0.867345320211E-05 0.924663533870E-05 0.985769128295E-05 0.105091229529E-04
|
|
0.112035974534E-04 0.119439579702E-04 0.127332353811E-04 0.135746606306E-04 0.144716779191E-04
|
|
0.154279587578E-04 0.164474169484E-04 0.175342245461E-04 0.186928288712E-04 0.199279706370E-04
|
|
0.212447032668E-04 0.226484134779E-04 0.241448432143E-04 0.257401130162E-04 0.274407469189E-04
|
|
0.292536989807E-04 0.311863815453E-04 0.332466953500E-04 0.354430615991E-04 0.377844561294E-04
|
|
0.402804458018E-04 0.429412272615E-04 0.457776682197E-04 0.488013514159E-04 0.520246214336E-04
|
|
0.554606345490E-04 0.591234118060E-04 0.630278955217E-04 0.671900094366E-04 0.716267227411E-04
|
|
0.763561182185E-04 0.813974647617E-04 0.867712945355E-04 0.924994850713E-04 0.986053465964E-04
|
|
0.105113714919E-03 0.112051050207E-03 0.119445542015E-03 0.127327220935E-03 0.135728077269E-03
|
|
0.144682187132E-03 0.154225846425E-03 0.164397713140E-03 0.175238958459E-03 0.186793427171E-03
|
|
0.199107807909E-03 0.212231813765E-03 0.226218373842E-03 0.241123836332E-03 0.257008183738E-03
|
|
0.273935260851E-03 0.291973016143E-03 0.311193757232E-03 0.331674421099E-03 0.353496859737E-03
|
|
0.376748141932E-03 0.401520871871E-03 0.427913525271E-03 0.456030803697E-03 0.485984007762E-03
|
|
0.517891429813E-03 0.551878766718E-03 0.588079553308E-03 0.626635616917E-03 0.667697553458E-03
|
|
0.711425225282E-03 0.757988280999E-03 0.807566697249E-03 0.860351342243E-03 0.916544560635E-03
|
|
0.976360779069E-03 0.104002713137E-02 0.110778410206E-02 0.117988618627E-02 0.125660256396E-02
|
|
0.133821778531E-02 0.142503246395E-02 0.151736397345E-02 0.161554714211E-02 0.171993493963E-02
|
|
0.183089914827E-02 0.194883100984E-02 0.207414183825E-02 0.220726358567E-02 0.234864934847E-02
|
|
0.249877379687E-02 0.265813350985E-02 0.282724719404E-02 0.300665576250E-02 0.319692224539E-02
|
|
0.339863150129E-02 0.361238969342E-02 0.383882349033E-02 0.407857894570E-02 0.433232000622E-02
|
|
0.460072659046E-02 0.488449217494E-02 0.518432081675E-02 0.550092353435E-02 0.583501396001E-02
|
|
0.618730316937E-02 0.655849358442E-02 0.694927183753E-02 0.736030047533E-02 0.779220837243E-02
|
|
0.824557971685E-02 0.872094142183E-02 0.921874881288E-02 0.973936943487E-02 0.102830648230E-01
|
|
0.108499700837E-01 0.114400711390E-01 0.120531795008E-01 0.126889044618E-01 0.133466226208E-01
|
|
0.140254447007E-01 0.147241796726E-01 0.154412962728E-01 0.161748820886E-01 0.169226005056E-01
|
|
0.176816459493E-01 0.184486980259E-01 0.192198753726E-01 0.199906902745E-01 0.207560053885E-01
|
|
0.215099942481E-01 0.222461075975E-01 0.229570480276E-01 0.236347558489E-01 0.242704096403E-01
|
|
0.248544454326E-01 0.253765990185E-01 0.258259763864E-01 0.261911577250E-01 0.264603407817E-01
|
|
0.266215295198E-01 0.266627739174E-01 0.265724662788E-01 0.263396984660E-01 0.259546828321E-01
|
|
0.254092371970E-01 0.246973307303E-01 0.238156829053E-01 0.227644015385E-01 0.215476381590E-01
|
|
0.201742294168E-01 0.186582819019E-01 0.170196447295E-01 0.152841998802E-01 0.134838852501E-01
|
|
0.116563507550E-01 0.984413531211E-02 0.809324444594E-02 0.645100780375E-02 0.496310707393E-02
|
|
0.366969266069E-02 0.260055772073E-02 0.176941702551E-02 0.116745161625E-02 0.757137558103E-03
|
|
0.484149495800E-03 0.305104562760E-03 0.189393801420E-03 0.115746303410E-03 0.696056517925E-04
|
|
0.411669055399E-04 0.239326759090E-04 0.136694707808E-04 0.766674079759E-05 0.422031735966E-05
|
|
0.227885121178E-05 0.120631772604E-05 0.625600437150E-06 0.317627072395E-06 0.157762834364E-06
|
|
0.766001230769E-07 0.363289529153E-07 0.168161163504E-07 0.759079522424E-08 0.333859947213E-08
|
|
0.142945337542E-08 0.595255479135E-09 0.240851713149E-09 0.945978268456E-10 0.360294995901E-10
|
|
0.132932654318E-10 0.474617663813E-11 0.163805993041E-11 0.545904385608E-12 0.175478027490E-12
|
|
0.543445584076E-13 0.161961333429E-13 0.463946482718E-14 0.127581306975E-14 0.336364352029E-15
|
|
0.849093617802E-16 0.204936355640E-16 0.472248250791E-17 0.103741843910E-17 0.216914283316E-18
|
|
0.430988237619E-19 0.812368256464E-20 0.145008434999E-20 0.244683627182E-21 0.389567615548E-22
|
|
0.584115335363E-23 0.823189914183E-24 0.108820497189E-24
|
|
pseudo wavefunction
|
|
0.188373698017E-03 0.194499140692E-03 0.200823767477E-03 0.207354055342E-03 0.214096691870E-03
|
|
0.221058582111E-03 0.228246855648E-03 0.235668873900E-03 0.243332237660E-03 0.251244794882E-03
|
|
0.259414648716E-03 0.267850165802E-03 0.276559984848E-03 0.285553025466E-03 0.294838497314E-03
|
|
0.304425909525E-03 0.314325080444E-03 0.324546147686E-03 0.335099578512E-03 0.345996180556E-03
|
|
0.357247112886E-03 0.368863897438E-03 0.380858430808E-03 0.393242996444E-03 0.406030277217E-03
|
|
0.419233368416E-03 0.432865791152E-03 0.446941506213E-03 0.461474928352E-03 0.476480941056E-03
|
|
0.491974911785E-03 0.507972707708E-03 0.524490711956E-03 0.541545840398E-03 0.559155558961E-03
|
|
0.577337901523E-03 0.596111488376E-03 0.615495545295E-03 0.635509923230E-03 0.656175118632E-03
|
|
0.677512294444E-03 0.699543301773E-03 0.722290702268E-03 0.745777791224E-03 0.770028621439E-03
|
|
0.795068027846E-03 0.820921652942E-03 0.847615973056E-03 0.875178325453E-03 0.903636936336E-03
|
|
0.933020949751E-03 0.963360457427E-03 0.994686529601E-03 0.102703124683E-02 0.106042773283E-02
|
|
0.109491018844E-02 0.113051392660E-02 0.116727540852E-02 0.120523228104E-02 0.124442341519E-02
|
|
0.128488894594E-02 0.132667031337E-02 0.136981030506E-02 0.141435309991E-02 0.146034431342E-02
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0.150783104435E-02 0.155686192298E-02 0.160748716091E-02 0.165975860248E-02 0.171372977782E-02
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0.176945595775E-02 0.182699421027E-02 0.188640345909E-02 0.194774454394E-02 0.201108028284E-02
|
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0.207647553645E-02 0.214399727451E-02 0.221371464438E-02 0.228569904185E-02 0.236002418426E-02
|
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0.243676618598E-02 0.251600363636E-02 0.259781768017E-02 0.268229210071E-02 0.276951340561E-02
|
|
0.285957091538E-02 0.295255685486E-02 0.304856644771E-02 0.314769801382E-02 0.325005307004E-02
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|
0.335573643411E-02 0.346485633195E-02 0.357752450849E-02 0.369385634207E-02 0.381397096254E-02
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0.393799137326E-02 0.406604457701E-02 0.419826170599E-02 0.433477815607E-02 0.447573372540E-02
|
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0.462127275751E-02 0.477154428906E-02 0.492670220239E-02 0.508690538305E-02 0.525231788238E-02
|
|
0.542310908545E-02 0.559945388440E-02 0.578153285745E-02 0.596953245364E-02 0.616364518371E-02
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0.636406981699E-02 0.657101158486E-02 0.678468239071E-02 0.700530102670E-02 0.723309339765E-02
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0.746829275206E-02 0.771113992075E-02 0.796188356316E-02 0.822078042162E-02 0.848809558397E-02
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0.876410275454E-02 0.904908453406E-02 0.934333270850E-02 0.964714854737E-02 0.996084311161E-02
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0.102847375715E-01 0.106191635348E-01 0.109644633854E-01 0.113209906335E-01 0.116891102761E-01
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|
0.120691991699E-01 0.124616464163E-01 0.128668537580E-01 0.132852359896E-01 0.137172213803E-01
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0.141632521109E-01 0.146237847250E-01 0.150992905937E-01 0.155902563966E-01 0.160971846174E-01
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|
0.166205940557E-01 0.171610203550E-01 0.177190165481E-01 0.182951536192E-01 0.188900210852E-01
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|
0.195042275941E-01 0.201384015434E-01 0.207931917185E-01 0.214692679505E-01 0.221673217957E-01
|
|
0.228880672363E-01 0.236322414033E-01 0.244006053228E-01 0.251939446848E-01 0.260130706375E-01
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|
0.268588206058E-01 0.277320591356E-01 0.286336787647E-01 0.295646009209E-01 0.305257768480E-01
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0.315181885606E-01 0.325428498282E-01 0.336008071904E-01 0.346931410021E-01 0.358209665123E-01
|
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0.369854349741E-01 0.381877347898E-01 0.394290926895E-01 0.407107749462E-01 0.420340886260E-01
|
|
0.434003828765E-01 0.448110502527E-01 0.462675280818E-01 0.477712998673E-01 0.493238967347E-01
|
|
0.509268989173E-01 0.525819372848E-01 0.542906949141E-01 0.560549087045E-01 0.578763710360E-01
|
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0.597569314734E-01 0.616984985146E-01 0.637030413857E-01 0.657725918812E-01 0.679092462517E-01
|
|
0.701151671368E-01 0.723925855460E-01 0.747438028848E-01 0.771711930277E-01 0.796772044364E-01
|
|
0.822643623234E-01 0.849352708596E-01 0.876926154239E-01 0.905391648955E-01 0.934777739843E-01
|
|
0.965113855998E-01 0.996430332534E-01 0.102875843493E+00 0.106213038366E+00 0.109657937904E+00
|
|
0.113213962627E+00 0.116884636063E+00 0.120673587272E+00 0.124584553369E+00 0.128621382042E+00
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0.132788034044E+00 0.137088585670E+00 0.141527231179E+00 0.146108285171E+00 0.150836184896E+00
|
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0.155715492472E+00 0.160750897002E+00 0.165947216573E+00 0.171309400094E+00 0.176842528975E+00
|
|
0.182551818591E+00 0.188442619523E+00 0.194520418524E+00 0.200790839182E+00 0.207259642223E+00
|
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0.213932725429E+00 0.220816123092E+00 0.227916004967E+00 0.235238674646E+00 0.242790567297E+00
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0.250578246668E+00 0.258608401294E+00 0.266887839803E+00 0.275423485209E+00 0.284222368096E+00
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0.293291618561E+00 0.302638456769E+00 0.312270181995E+00 0.322194159970E+00 0.332417808357E+00
|
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0.342948580180E+00 0.353793944966E+00 0.364961367399E+00 0.376458283211E+00 0.388292072063E+00
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0.400470027101E+00 0.412999320879E+00 0.425886967304E+00 0.439139779228E+00 0.452764321294E+00
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0.466766857597E+00 0.481153293706E+00 0.495929112552E+00 0.511099303659E+00 0.526668285156E+00
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0.542639817984E+00 0.559016911666E+00 0.575801721000E+00 0.592995432979E+00 0.610598143227E+00
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0.628608721242E+00 0.647024663669E+00 0.665841934873E+00 0.685054794051E+00 0.704655608144E+00
|
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0.724634649839E+00 0.744979880008E+00 0.765676713976E+00 0.786707771141E+00 0.808052607580E+00
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0.829687431425E+00 0.851584801058E+00 0.873713306383E+00 0.896037233806E+00 0.918516215925E+00
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0.941104867441E+00 0.963752409347E+00 0.986402284166E+00 0.100899176580E+01 0.103145156849E+01
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0.105370546046E+01 0.107566988912E+01 0.109725362602E+01 0.111835744159E+01 0.113887382113E+01
|
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0.115868673597E+01 0.117767148559E+01 0.119569462905E+01 0.121261402675E+01 0.122827901590E+01
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0.124253074638E+01 0.125520270605E+01 0.126612146744E+01 0.127510769025E+01 0.128197741610E+01
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0.128654369318E+01 0.128861856902E+01 0.128801548872E+01 0.128455213301E+01 0.127805372565E+01
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0.126835683189E+01 0.125531365777E+01 0.123879684444E+01 0.121870473010E+01 0.119496702492E+01
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0.116755080969E+01 0.113646672664E+01 0.110177518006E+01 0.106359230446E+01 0.102209539020E+01
|
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0.977527380104E+00 0.930199969239E+00 0.880494755919E+00 0.828861810590E+00 0.775814958140E+00
|
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0.721923018059E+00 0.667796229211E+00 0.614067118474E+00 0.561365175486E+00 0.510284893085E+00
|
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0.461347051285E+00 0.414953589362E+00 0.371336846310E+00 0.330552762198E+00 0.292652988920E+00
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0.257673441109E+00 0.225610273109E+00 0.196422756157E+00 0.170035777149E+00 0.146342838763E+00
|
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0.125210688173E+00 0.106485824194E+00 0.900017251511E-01 0.755851963490E-01 0.630610773757E-01
|
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0.522555369594E-01 0.429985096424E-01 0.351256679067E-01 0.284800894592E-01 0.229136457437E-01
|
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0.182880949968E-01 0.144758646391E-01 0.113605227263E-01 0.883695452822E-02 0.681127436730E-02
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0.520051313493E-02 0.393212711518E-02 0.294337286716E-02 0.218058716722E-02 0.159840354310E-02
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0.115893089456E-02 0.830916483058E-03 0.588914318642E-03 0.412479045948E-03 0.285403544082E-03
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0.195015232739E-03 0.131541844847E-03 0.875528074364E-04 0.574779729631E-04 0.372016938706E-04
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0.237273601902E-04 0.149055776954E-04 0.921808674990E-05 0.560917290320E-05 0.335653106100E-05
|
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0.197414388006E-05 0.114056647713E-05 0.646946327345E-06
|
|
ae wavefunction
|
|
-0.384771160759E-02 -0.396735329585E-02 -0.409069794759E-02 -0.421785908764E-02 -0.434895365145E-02
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-0.448410208317E-02 -0.462342843629E-02 -0.476706047680E-02 -0.491512978896E-02 -0.506777188382E-02
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-0.522512631036E-02 -0.538733676934E-02 -0.555455122997E-02 -0.572692204930E-02 -0.590460609463E-02
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-0.608776486847E-02 -0.627656463671E-02 -0.647117655940E-02 -0.667177682471E-02 -0.687854678564E-02
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-0.709167309977E-02 -0.731134787200E-02 -0.753776880009E-02 -0.777113932343E-02 -0.801166877449E-02
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-0.825957253341E-02 -0.851507218537E-02 -0.877839568096E-02 -0.904977749937E-02 -0.932945881439E-02
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-0.961768766316E-02 -0.991471911767E-02 -0.102208154589E-01 -0.105362463533E-01 -0.108612890321E-01
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-0.111962284727E-01 -0.115413575821E-01 -0.118969773827E-01 -0.122633972001E-01 -0.126409348518E-01
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-0.176276003408E-01 -0.181666958470E-01 -0.187219012925E-01 -0.192936735784E-01 -0.198824809408E-01
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-0.760073874307E-01 -0.781363176348E-01 -0.803165113966E-01 -0.825486426742E-01 -0.848333520415E-01
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-0.871712426505E-01 -0.895628759252E-01 -0.920087669695E-01 -0.945093796799E-01 -0.970651215453E-01
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-0.996763381226E-01 -0.102343307172E+00 -0.105066232436E+00 -0.107845237056E+00 -0.110680356592E+00
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0.724714790990E+00 0.668750489761E+00 0.614054046464E+00 0.561014135569E+00 0.509966959232E+00
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0.125210688173E+00 0.106485824194E+00 0.900017251511E-01 0.755851963490E-01 0.630610773757E-01
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0.182880949968E-01 0.144758646391E-01 0.113605227263E-01 0.883695452822E-02 0.681127436730E-02
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0.520051313493E-02 0.393212711518E-02 0.294337286716E-02 0.218058716722E-02 0.159840354310E-02
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0.115893089456E-02 0.830916483058E-03 0.588914318642E-03 0.412479045948E-03 0.285403544082E-03
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0.195015232739E-03 0.131541844847E-03 0.875528074364E-04 0.574779729631E-04 0.372016938706E-04
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0.197414388006E-05 0.114056647713E-05 0.646946327345E-06
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pseudo wavefunction
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-0.241476584174E-01 0.312346234254E-01 0.853910861364E-01 0.137951373523E+00 0.188617721767E+00
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0.237180890660E+00 0.283530331665E+00 0.327655345292E+00 0.369633609565E+00 0.409603371232E+00
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0.447715947831E+00 0.484066186404E+00 0.518594872906E+00 0.551067087029E+00 0.581284767205E+00
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0.609115871093E+00 0.634455451734E+00 0.657223431136E+00 0.677357311094E+00 0.694800625631E+00
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0.709492052621E+00 0.721361578723E+00 0.730335830480E+00 0.736348505437E+00 0.739350136604E+00
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0.739314306764E+00 0.736240601697E+00 0.730155778840E+00 0.721114395945E+00 0.709199572726E+00
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0.694524091743E+00 0.677231720970E+00 0.657498395683E+00 0.635532657178E+00 0.611574603021E+00
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0.585892678678E+00 0.558777957796E+00 0.530536189501E+00 0.501478395603E+00 0.471911230609E+00
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0.442128184787E+00 0.412402504743E+00 0.382982235985E+00 0.354087432044E+00 0.325909299134E+00
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0.298610885694E+00 0.272328855650E+00 0.247175875085E+00 0.223243176513E+00 0.200602935946E+00
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0.179310202752E+00 0.159404254115E+00 0.140909387313E+00 0.123835287509E+00 0.108177189629E+00
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0.939160749276E-01 0.810191085858E-01 0.694404522922E-01
|
|
ae wavefunction
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|
0.110580729358E-02 0.114019153143E-02 0.117563997604E-02 0.121218525365E-02 0.124986097067E-02
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0.128870174191E-02 0.132874321945E-02 0.137002212231E-02 0.141257626688E-02 0.145644459804E-02
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0.150166722116E-02 0.154828543480E-02 0.159634176422E-02 0.164587999572E-02 0.169694521181E-02
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0.174958382711E-02 0.180384362519E-02 0.185977379618E-02 0.191742497523E-02 0.197684928181E-02
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0.203810035989E-02 0.210123341895E-02 0.216630527580E-02 0.223337439734E-02 0.230250094408E-02
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0.237374681460E-02 0.244717569070E-02 0.252285308358E-02 0.260084638067E-02 0.268122489336E-02
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0.276405990549E-02 0.284942472266E-02 0.293739472222E-02 0.302804740409E-02 0.312146244215E-02
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0.321772173647E-02 0.331690946598E-02 0.341911214193E-02 0.352441866170E-02 0.363292036329E-02
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0.374471108007E-02 0.385988719601E-02 0.397854770121E-02 0.410079424755E-02 0.422673120459E-02
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0.435646571542E-02 0.449010775249E-02 0.462777017324E-02 0.476956877542E-02 0.491562235198E-02
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0.506605274537E-02 0.522098490109E-02 0.538054692030E-02 0.554487011138E-02 0.571408904013E-02
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0.588834157844E-02 0.606776895125E-02 0.625251578144E-02 0.644273013247E-02 0.663856354843E-02
|
|
0.684017109118E-02 0.704771137429E-02 0.726134659333E-02 0.748124255226E-02 0.770756868535E-02
|
|
0.794049807428E-02 0.818020745994E-02 0.842687724834E-02 0.868069151024E-02 0.894183797378E-02
|
|
0.921050800949E-02 0.948689660719E-02 0.977120234387E-02 0.100636273419E-01 0.103643772169E-01
|
|
0.106736610140E-01 0.109916911324E-01 0.113186832359E-01 0.116548561507E-01 0.120004317460E-01
|
|
0.123556348004E-01 0.127206928486E-01 0.130958360112E-01 0.134812968028E-01 0.138773099193E-01
|
|
0.142841120020E-01 0.147019413768E-01 0.151310377672E-01 0.155716419791E-01 0.160239955561E-01
|
|
0.164883404022E-01 0.169649183709E-01 0.174539708185E-01 0.179557381189E-01 0.184704591374E-01
|
|
0.189983706620E-01 0.195397067885E-01 0.200946982576E-01 0.206635717405E-01 0.212465490707E-01
|
|
0.218438464184E-01 0.224556734048E-01 0.230822321530E-01 0.237237162714E-01 0.243803097675E-01
|
|
0.250521858867E-01 0.257395058742E-01 0.264424176551E-01 0.271610544282E-01 0.278955331718E-01
|
|
0.286459530545E-01 0.294123937492E-01 0.301949136444E-01 0.309935479503E-01 0.318083066937E-01
|
|
0.326391725982E-01 0.334860988460E-01 0.343490067164E-01 0.352277830965E-01 0.361222778617E-01
|
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0.370323011202E-01 0.379576203198E-01 0.388979572116E-01 0.398529846694E-01 0.408223233606E-01
|
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0.418055382676E-01 0.428021350563E-01 0.438115562920E-01 0.448331775010E-01 0.458663030788E-01
|
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0.469101620454E-01 0.479639036499E-01 0.490265928272E-01 0.500972055113E-01 0.511746238114E-01
|
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0.522576310560E-01 0.533449067160E-01 0.544350212163E-01 0.555264306482E-01 0.566174713983E-01
|
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0.577063547105E-01 0.587911612008E-01 0.598698353492E-01 0.609401799917E-01 0.619998508448E-01
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0.630463510923E-01 0.640770260742E-01 0.650890581151E-01 0.660794615409E-01 0.670450779307E-01
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0.679825716618E-01 0.688884258054E-01 0.697589384413E-01 0.705902194628E-01 0.713781879480E-01
|
|
0.721185701854E-01 0.728068984416E-01 0.734385105704E-01 0.740085505687E-01 0.745119701895E-01
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0.749435317331E-01 0.752978121409E-01 0.755692085275E-01 0.757519452894E-01 0.758400829386E-01
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0.758275288150E-01 0.757080498356E-01 0.754752874471E-01 0.751227749484E-01 0.746439573584E-01
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0.740322140009E-01 0.732808839844E-01 0.723832947498E-01 0.713327938595E-01 0.701227841935E-01
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0.687467627132E-01 0.671983629415E-01 0.654714012958E-01 0.635599273938E-01 0.614582784286E-01
|
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0.591611376900E-01 0.566635972741E-01 0.539612249931E-01 0.510501354548E-01 0.479270652393E-01
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0.445894520446E-01 0.410355176195E-01 0.372643542336E-01 0.332760143639E-01 0.290716031954E-01
|
|
0.246533734479E-01 0.200248219413E-01 0.151907872150E-01 0.101575474087E-01 0.493291750636E-02
|
|
-0.473655051173E-03 -0.605099747210E-02 -0.117861225967E-01 -0.176641449781E-01 -0.236682033364E-01
|
|
-0.297793907362E-01 -0.359766939438E-01 -0.422369435950E-01 -0.485347770329E-01 -0.548426159532E-01
|
|
-0.611306612676E-01 -0.673669078185E-01 -0.735171817079E-01 -0.795452030052E-01 -0.854126764630E-01
|
|
-0.910794126114E-01 -0.965034812615E-01 -0.101641399105E+00 -0.106448352798E+00 -0.110878458674E+00
|
|
-0.114885060000E+00 -0.118421062386E+00 -0.121439307609E+00 -0.123892985638E+00 -0.125736084126E+00
|
|
-0.126923874057E+00 -0.127413429603E+00 -0.127164179563E+00 -0.126138487028E+00 -0.124302253096E+00
|
|
-0.121625539643E+00 -0.118083205230E+00 -0.113655547297E+00 -0.108328942871E+00 -0.102096479018E+00
|
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-0.949585634038E-01 -0.869235044506E-01 -0.780080498308E-01 -0.682378714481E-01 -0.576479846027E-01
|
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-0.462830887986E-01 -0.341978175852E-01 -0.214568849569E-01 -0.813511618170E-02 0.568264833460E-02
|
|
0.199017860777E-01 0.344182694677E-01 0.491191892956E-01 0.638834203224E-01 0.785824180383E-01
|
|
0.930811324690E-01 0.107239030223E+00 0.120911231952E+00 0.133949794041E+00 0.146205174685E+00
|
|
0.157527905307E+00 0.167770438509E+00 0.176789099267E+00 0.184446063320E+00 0.190611317566E+00
|
|
0.195164585580E+00 0.197997208322E+00 0.199013961684E+00 0.198134781788E+00 0.195296362991E+00
|
|
0.190453594302E+00 0.183580805366E+00 0.174672800294E+00 0.163745664394E+00 0.150837334044E+00
|
|
0.136007923487E+00 0.119339804587E+00 0.100937436783E+00 0.809269451312E-01 0.594554446689E-01
|
|
0.366901098337E-01 0.128169886511E-01 -0.119604364676E-01 -0.374229360900E-01 -0.633374590726E-01
|
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-0.894592795336E-01 -0.115534343097E+00 -0.141301785585E+00 -0.166496596850E+00 -0.190852406216E+00
|
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-0.214104371796E+00 -0.235992153295E+00 -0.256262920832E+00 -0.274674281753E+00 -0.290996904473E+00
|
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-0.305016555015E+00 -0.316535381090E+00 -0.325372662979E+00 -0.331365709848E+00 -0.334371651823E+00
|
|
-0.334270311795E+00 -0.330967568158E+00 -0.324398351322E+00 -0.314528769028E+00 -0.301357333851E+00
|
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-0.284915486724E+00 -0.265267582924E+00 -0.242510411294E+00 -0.216772254899E+00 -0.188211489231E+00
|
|
-0.157014729227E+00 -0.123394558428E+00 -0.875868878972E-01 -0.498479996114E-01 -0.104513288128E-01
|
|
0.303159611183E-01 0.721565571874E-01 0.114766668824E+00 0.157839722101E+00 0.201069988591E+00
|
|
0.244156046284E+00 0.286803962335E+00 0.328730099360E+00 0.369663486088E+00 0.409347762446E+00
|
|
0.447542799842E+00 0.484026192459E+00 0.518594872906E+00 0.551067087029E+00 0.581284767205E+00
|
|
0.609115871093E+00 0.634455451734E+00 0.657223431136E+00 0.677357311094E+00 0.694800625631E+00
|
|
0.709492052621E+00 0.721361578723E+00 0.730335830480E+00 0.736348505437E+00 0.739350136604E+00
|
|
0.739314306764E+00 0.736240601697E+00 0.730155778840E+00 0.721114395945E+00 0.709199572726E+00
|
|
0.694524091743E+00 0.677231720970E+00 0.657498395683E+00 0.635532657178E+00 0.611574603021E+00
|
|
0.585892678678E+00 0.558777957796E+00 0.530536189501E+00 0.501478395603E+00 0.471911230609E+00
|
|
0.442128184787E+00 0.412402504743E+00 0.382982235985E+00 0.354087432044E+00 0.325909299134E+00
|
|
0.298610885694E+00 0.272328855650E+00 0.247175875085E+00 0.223243176513E+00 0.200602935946E+00
|
|
0.179310202752E+00 0.159404254115E+00 0.140909387313E+00 0.123835287509E+00 0.108177189629E+00
|
|
0.939160749276E-01 0.810191085858E-01 0.694404522922E-01
|
|
pseudo wavefunction
|
|
0.125664747197E-07 0.133970231742E-07 0.142824645678E-07 0.152264269066E-07 0.162327779799E-07
|
|
0.173056412090E-07 0.184494125416E-07 0.196687784642E-07 0.209687352046E-07 0.223546092029E-07
|
|
0.238320789368E-07 0.254071981879E-07 0.270864208468E-07 0.288766273572E-07 0.307851529078E-07
|
|
0.328198174875E-07 0.349889579269E-07 0.373014620578E-07 0.397668051299E-07 0.423950886349E-07
|
|
0.451970816963E-07 0.481842651948E-07 0.513688788096E-07 0.547639711700E-07 0.583834533199E-07
|
|
0.622421557179E-07 0.663558890025E-07 0.707415087754E-07 0.754169846650E-07 0.804014739555E-07
|
|
0.857154000816E-07 0.913805363115E-07 0.974200949606E-07 0.103858822502E-06 0.110723100960E-06
|
|
0.118041056014E-06 0.125842672231E-06 0.134159915934E-06 0.143026866174E-06 0.152479854367E-06
|
|
0.162557613159E-06 0.173301435130E-06 0.184755341983E-06 0.196966264918E-06 0.209984236932E-06
|
|
0.223862597819E-06 0.238658212726E-06 0.254431705154E-06 0.271247705350E-06 0.289175115130E-06
|
|
0.308287390190E-06 0.328662841087E-06 0.350384954105E-06 0.373542733333E-06 0.398231065346E-06
|
|
0.424551107998E-06 0.452610704895E-06 0.482524827283E-06 0.514416045120E-06 0.548415029298E-06
|
|
0.584661087048E-06 0.623302732737E-06 0.664498296388E-06 0.708416572414E-06 0.755237511239E-06
|
|
0.805152956616E-06 0.858367431686E-06 0.915098976987E-06 0.975580043842E-06 0.104005844680E-05
|
|
0.110879837904E-05 0.118208149482E-05 0.126020806358E-05 0.134349820020E-05 0.143229317665E-05
|
|
0.152695682032E-05 0.162787700470E-05 0.173546723869E-05 0.185016836083E-05 0.197245034564E-05
|
|
0.210281422919E-05 0.224179416205E-05 0.238995959789E-05 0.254791762672E-05 0.271631546227E-05
|
|
0.289584309394E-05 0.308723611380E-05 0.329127873060E-05 0.350880698287E-05 0.374071216444E-05
|
|
0.398794447633E-05 0.425151691994E-05 0.453250944768E-05 0.483207338773E-05 0.515143616137E-05
|
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0.549190631203E-05 0.585487886667E-05 0.624184105155E-05 0.665437838569E-05 0.709418117706E-05
|
|
0.756305144810E-05 0.806291031889E-05 0.859580587833E-05 0.916392157541E-05 0.976958516507E-05
|
|
0.104152782453E-04 0.111036464244E-04 0.118375101604E-04 0.126198763162E-04 0.134539504792E-04
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|
0.143431500944E-04 0.152911184656E-04 0.163017396815E-04 0.173791545292E-04 0.185277774575E-04
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0.197523146633E-04 0.210577833711E-04 0.224495323880E-04 0.239332640159E-04 0.255150574123E-04
|
|
0.272013934944E-04 0.289991814885E-04 0.309157872343E-04 0.329590633583E-04 0.351373814420E-04
|
|
0.374596663146E-04 0.399354326113E-04 0.425748237479E-04 0.453886534689E-04 0.483884501414E-04
|
|
0.515865039747E-04 0.549959173594E-04 0.586306585312E-04 0.625056187805E-04 0.666366734398E-04
|
|
0.710407468999E-04 0.757358819197E-04 0.807413135144E-04 0.860775477219E-04 0.917664455724E-04
|
|
0.978313126014E-04 0.104296994274E-03 0.111189977708E-03 0.118538500119E-03 0.126372664412E-03
|
|
0.134724562419E-03 0.143628406258E-03 0.153120668371E-03 0.163240230796E-03 0.174028544294E-03
|
|
0.185529797977E-03 0.197791100118E-03 0.210862670902E-03 0.224798047874E-03 0.239654304951E-03
|
|
0.255492285867E-03 0.272376853008E-03 0.290377152654E-03 0.309566897700E-03 0.330024669005E-03
|
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0.351834236597E-03 0.375084902032E-03 0.399871863299E-03 0.426296603746E-03 0.454467306612E-03
|
|
0.484499296823E-03 0.516515511865E-03 0.550647003604E-03 0.587033473111E-03 0.625823840623E-03
|
|
0.667176852943E-03 0.711261730737E-03 0.758258858295E-03 0.808360518561E-03 0.861771676351E-03
|
|
0.918710812900E-03 0.979410815073E-03 0.104411992279E-02 0.111310273841E-02 0.118664130212E-02
|
|
0.126503623760E-02 0.134860797237E-02 0.143769803786E-02 0.153267045408E-02 0.163391320454E-02
|
|
0.174183980695E-02 0.185689098609E-02 0.197953645513E-02 0.211027681245E-02 0.224964556116E-02
|
|
0.239821125922E-02 0.255657980816E-02 0.272539688942E-02 0.290535055720E-02 0.309717399790E-02
|
|
0.330164846618E-02 0.351960640882E-02 0.375193478772E-02 0.399957861440E-02 0.426354470866E-02
|
|
0.454490569510E-02 0.484480425178E-02 0.516445762588E-02 0.550516243238E-02 0.586829975220E-02
|
|
0.625534054717E-02 0.666785141025E-02 0.710750066984E-02 0.757606486821E-02 0.807543563475E-02
|
|
0.860762697567E-02 0.917478300250E-02 0.977918612262E-02 0.104232657157E-01 0.111096073209E-01
|
|
0.118409623597E-01 0.126202584205E-01 0.134506101314E-01 0.143353306467E-01 0.152779437753E-01
|
|
0.162821967756E-01 0.173520738451E-01 0.184918103279E-01 0.197059076668E-01 0.209991491213E-01
|
|
0.223766162737E-01 0.238437063409E-01 0.254061503089E-01 0.270700318995E-01 0.288418073775E-01
|
|
0.307283261983E-01 0.327368524908E-01 0.348750873591E-01 0.371511919807E-01 0.395738114635E-01
|
|
0.421520994120E-01 0.448957431369E-01 0.478149894241E-01 0.509206707557E-01 0.542242318536E-01
|
|
0.577377563858E-01 0.614739936427E-01 0.654463849552E-01 0.696690895812E-01 0.741570097411E-01
|
|
0.789258144263E-01 0.839919615429E-01 0.893727178845E-01 0.950861763459E-01 0.101151269705E+00
|
|
0.107587780202E+00 0.114416344026E+00 0.121658449712E+00 0.129336429311E+00 0.137473441032E+00
|
|
0.146093441922E+00 0.155221148942E+00 0.164881986622E+00 0.175102019270E+00 0.185907865465E+00
|
|
0.197326592356E+00 0.209385587013E+00 0.222112401830E+00 0.235534570698E+00 0.249679392404E+00
|
|
0.264573677435E+00 0.280243454115E+00 0.296713629747E+00 0.314007602257E+00 0.332146817645E+00
|
|
0.351150268488E+00 0.371033928737E+00 0.391810120157E+00 0.413486806073E+00 0.436066808519E+00
|
|
0.459546945643E+00 0.483917087192E+00 0.509159127307E+00 0.535245875632E+00 0.562139870043E+00
|
|
0.589792117228E+00 0.618140770864E+00 0.647109761544E+00 0.676607397773E+00 0.706524963529E+00
|
|
0.736735345073E+00 0.767091727941E+00 0.797426414387E+00 0.827549821945E+00 0.857249735053E+00
|
|
0.886290893725E+00 0.914415015583E+00 0.941341359767E+00 0.966767952508E+00 0.990373603504E+00
|
|
0.101182084840E+01 0.103075995392E+01 0.104683411652E+01 0.105968597031E+01 0.106896549245E+01
|
|
0.107433935118E+01 0.107550167904E+01 0.107218616848E+01 0.106417927503E+01 0.105133417191E+01
|
|
0.103358492718E+01 0.101096017214E+01 0.983595299144E+00 0.951741979706E+00 0.915773541411E+00
|
|
0.876184509817E+00 0.833582440758E+00 0.788670084140E+00 0.742215989479E+00 0.695011955838E+00
|
|
0.647816324520E+00 0.601283097394E+00 0.555878318387E+00 0.511814148662E+00 0.469260140314E+00
|
|
0.428418936208E+00 0.389463370870E+00 0.352533345094E+00 0.317732926646E+00 0.285127865339E+00
|
|
0.254745962291E+00 0.226581563205E+00 0.200602737049E+00 0.176758241455E+00 0.154982447148E+00
|
|
0.135198250027E+00 0.117318867443E+00 0.101249291284E+00 0.868877666219E-01 0.741273782817E-01
|
|
0.628577005244E-01 0.529664311646E-01 0.443409351964E-01 0.368696409112E-01 0.304432566861E-01
|
|
0.249558053526E-01 0.203054986903E-01 0.163954865854E-01 0.131345086656E-01 0.104374559442E-01
|
|
0.822582836809E-02 0.642806266244E-02 0.497970661139E-02 0.382342762171E-02 0.290885877163E-02
|
|
0.219229942438E-02 0.163629715990E-02 0.120914264081E-02 0.884309718322E-03 0.639870710961E-03
|
|
0.457912490024E-03 0.323973744416E-03 0.226518325479E-03 0.156454441396E-03 0.106705045380E-03
|
|
0.718312256508E-04 0.477077764033E-04 0.312483049891E-04
|
|
ae wavefunction
|
|
0.694346563709E-05 0.734935329875E-05 0.777771859444E-05 0.822988250748E-05 0.870724065473E-05
|
|
0.921126774980E-05 0.974352232644E-05 0.103056517384E-04 0.108993974553E-04 0.115266006678E-04
|
|
0.121892082259E-04 0.128892789302E-04 0.136289901953E-04 0.144106451141E-04 0.152366799370E-04
|
|
0.161096720073E-04 0.170323481664E-04 0.180075936677E-04 0.190384616247E-04 0.201281830304E-04
|
|
0.212801773828E-04 0.224980639481E-04 0.237856737151E-04 0.251470620646E-04 0.265865222156E-04
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0.281085994831E-04 0.297181064094E-04 0.314201388120E-04 0.332200928114E-04 0.351236828987E-04
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0.371369611058E-04 0.392663373463E-04 0.415186010018E-04 0.439009438286E-04 0.464209842663E-04
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0.490867932370E-04 0.519069215265E-04 0.548904288434E-04 0.580469146634E-04 0.613865509669E-04
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|
0.649201169872E-04 0.686590360944E-04 0.726154149461E-04 0.768020850457E-04 0.812326468560E-04
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0.859215166260E-04 0.908839760983E-04 0.961362252738E-04 0.101695438422E-03 0.107579823537E-03
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0.113808685446E-03 0.120402492801E-03 0.127382949188E-03 0.134773068597E-03 0.142597255535E-03
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0.150881390050E-03 0.159652917964E-03 0.168940946647E-03 0.178776346641E-03 0.189191859508E-03
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0.200222212267E-03 0.211904238813E-03 0.224277008739E-03 0.237381964002E-03 0.251263063897E-03
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0.265966938832E-03 0.281543053424E-03 0.298043879463E-03 0.315525079318E-03 0.334045700409E-03
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0.353668381365E-03 0.374459570570E-03 0.396489757783E-03 0.419833719616E-03 0.444570779618E-03
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0.470785083839E-03 0.498565892712E-03 0.528007890191E-03 0.559211511099E-03 0.592283287698E-03
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0.627336216541E-03 0.664490146712E-03 0.703872190628E-03 0.745617158606E-03 0.789868018466E-03
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0.836776381525E-03 0.886503016312E-03 0.939218391533E-03 0.995103249704E-03 0.105434921308E-02
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0.111715942348E-02 0.118374921773E-02 0.125434684041E-02 0.132919419579E-02 0.140854764086E-02
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0.149267882119E-02 0.158187555193E-02 0.167644274569E-02 0.177670338960E-02 0.188299957366E-02
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0.199569357252E-02 0.211516898299E-02 0.224183191949E-02 0.237611226986E-02 0.251846501362E-02
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0.266937160524E-02 0.282934142463E-02 0.299891329700E-02 0.317865708471E-02 0.336917535287E-02
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0.357110511121E-02 0.378511963406E-02 0.401193036033E-02 0.425228887548E-02 0.450698897677E-02
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0.477686882350E-02 0.506281317302E-02 0.536575570369E-02 0.568668142499E-02 0.602662917503E-02
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0.638669420504E-02 0.676803085001E-02 0.717185528392E-02 0.759944835752E-02 0.805215851573E-02
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0.853140479094E-02 0.903867986763E-02 0.957555321253E-02 0.101436742635E-01 0.107447756690E-01
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0.113806765688E-01 0.120532859042E-01 0.127646057459E-01 0.135167346239E-01 0.143118708432E-01
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0.151523157661E-01 0.160404770400E-01 0.169788717454E-01 0.179701294390E-01 0.190169950598E-01
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0.201223316664E-01 0.212891229665E-01 0.225204756002E-01 0.238196211283E-01 0.251899176795E-01
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0.266348511999E-01 0.281580362455E-01 0.297632162534E-01 0.314542632213E-01 0.332351767170E-01
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0.351100821381E-01 0.370832281294E-01 0.391589830642E-01 0.413418304845E-01 0.436363633909E-01
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0.460472772637E-01 0.485793616885E-01 0.512374904551E-01 0.540266099869E-01 0.569517259526E-01
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0.600178879047E-01 0.632301717799E-01 0.665936600925E-01 0.701134196430E-01 0.737944765605E-01
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0.776417884906E-01 0.816602137379E-01 0.858544771704E-01 0.902291326895E-01 0.947885220728E-01
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0.995367299976E-01 0.104477535060E+00 0.109614356611E+00 0.114950197238E+00 0.120487580751E+00
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0.126228485524E+00 0.132174273087E+00 0.138325611888E+00 0.144682396165E+00 0.151243659923E+00
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0.158007486041E+00 0.164970910600E+00 0.172129822566E+00 0.179478859058E+00 0.187011296460E+00
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0.194718937783E+00 0.202591996727E+00 0.210618979020E+00 0.218786561744E+00 0.227079471434E+00
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0.235480361924E+00 0.243969692993E+00 0.252525611011E+00 0.261123832907E+00 0.269737534823E+00
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0.278337246925E+00 0.286890755843E+00 0.295363016244E+00 0.303716073101E+00 0.311908996361E+00
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0.319897829995E+00 0.327635557899E+00 0.335072089732E+00 0.342154270496E+00 0.348825918306E+00
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0.355027895225E+00 0.360698216186E+00 0.365772200771E+00 0.370182672102E+00 0.373860206311E+00
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0.376733435093E+00 0.378729403076E+00 0.379773981066E+00 0.379792336049E+00 0.378709458722E+00
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0.376450749271E+00 0.372942661838E+00 0.368113407586E+00 0.361893715524E+00 0.354217649420E+00
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0.345023478176E+00 0.334254596027E+00 0.321860487833E+00 0.307797733495E+00 0.292031044236E+00
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0.274534322003E+00 0.255291731767E+00 0.234298774875E+00 0.211563349985E+00 0.187106786519E+00
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0.160964834013E+00 0.133188589329E+00 0.103845342487E+00 0.730193208867E-01 0.408123110228E-01
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0.734413638527E-02 -0.272470298668E-01 -0.628045386921E-01 -0.991533459571E-01 -0.136100319010E+00
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-0.173434783837E+00 -0.210929319837E+00 -0.248340796529E+00 -0.285411630266E+00 -0.321871225305E+00
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-0.357437563865E+00 -0.391818935838E+00 -0.424715853119E+00 -0.455823256563E+00 -0.484833146484E+00
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-0.511437695652E+00 -0.535332751178E+00 -0.556221513888E+00 -0.573818200090E+00 -0.587851598505E+00
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-0.598068521250E+00 -0.604237163146E+00 -0.606150354506E+00 -0.603628658562E+00 -0.596523246497E+00
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-0.584718483910E+00 -0.568134176216E+00 -0.546727437950E+00 -0.520494166930E+00 -0.489470115187E+00
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-0.453731555147E+00 -0.413395542329E+00 -0.368619776013E+00 -0.319602057791E+00 -0.266579345539E+00
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-0.209826397978E+00 -0.149654003464E+00 -0.864067877373E-01 -0.204605992607E-01 0.477805209807E-01
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0.117887766982E+00 0.189411361441E+00 0.261884674889E+00 0.334828628221E+00 0.407756347316E+00
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0.480178056874E+00 0.551606203368E+00 0.621560740001E+00 0.689574329303E+00 0.755196922110E+00
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0.817998917904E+00 0.877572295413E+00 0.933530058367E+00 0.985505718274E+00 0.103315508652E+01
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0.107616140001E+01 0.111424261421E+01 0.114715859273E+01 0.117471660879E+01 0.119677488476E+01
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0.121324463835E+01 0.122409112544E+01 0.122933391609E+01 0.122904642746E+01 0.122335466263E+01
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0.121243512130E+01 0.119651190897E+01 0.117585311858E+01 0.115076659255E+01 0.112159517622E+01
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|
0.108871156731E+01 0.105251284576E+01 0.101341474980E+01 0.971845757028E+00 0.928241021258E+00
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0.883036246415E+00 0.836661606899E+00 0.789535878701E+00 0.742060992084E+00 0.694617245233E+00
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0.647559406659E+00 0.601213875236E+00 0.555876955867E+00 0.511814148662E+00 0.469260140314E+00
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0.428418936208E+00 0.389463370870E+00 0.352533345094E+00 0.317732926646E+00 0.285127865339E+00
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0.254745962291E+00 0.226581563205E+00 0.200602737049E+00 0.176758241455E+00 0.154982447148E+00
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0.135198250027E+00 0.117318867443E+00 0.101249291284E+00 0.868877666219E-01 0.741273782817E-01
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0.628577005244E-01 0.529664311646E-01 0.443409351964E-01 0.368696409112E-01 0.304432566861E-01
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0.249558053526E-01 0.203054986903E-01 0.163954865854E-01 0.131345086656E-01 0.104374559442E-01
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0.822582836809E-02 0.642806266244E-02 0.497970661139E-02 0.382342762171E-02 0.290885877163E-02
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0.219229942438E-02 0.163629715990E-02 0.120914264081E-02 0.884309718322E-03 0.639870710961E-03
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0.457912490024E-03 0.323973744416E-03 0.226518325479E-03 0.156454441396E-03 0.106705045380E-03
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0.718312256508E-04 0.477077764033E-04 0.312483049891E-04
|
|
pseudo wavefunction
|
|
0.119204388512E-07 0.127082892457E-07 0.135482105623E-07 0.144436442929E-07 0.153982593860E-07
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0.164159672799E-07 0.175009379290E-07 0.186576168899E-07 0.198907435370E-07 0.212053704811E-07
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0.226068842720E-07 0.241010274698E-07 0.256939221740E-07 0.273920951082E-07 0.292025043631E-07
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0.311325679058E-07 0.331901939751E-07 0.353838134839E-07 0.377224145643E-07 0.402155793959E-07
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0.428735234670E-07 0.457071374322E-07 0.487280317355E-07 0.519485841829E-07 0.553819906592E-07
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0.590423191965E-07 0.629445676171E-07 0.671047249850E-07 0.715398371195E-07 0.762680764391E-07
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0.813088164205E-07 0.866827109797E-07 0.924117790994E-07 0.985194950492E-07 0.105030884569E-06
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0.111972627410E-06 0.119373166651E-06 0.127262825241E-06 0.135673930246E-06 0.144640945304E-06
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0.154200611837E-06 0.164392099594E-06 0.175257167146E-06 0.186840332986E-06 0.199189057942E-06
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0.212353939638E-06 0.226388919814E-06 0.241351505349E-06 0.257303003886E-06 0.274308775035E-06
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0.292438498175E-06 0.311766457960E-06 0.332371848690E-06 0.354339098803E-06 0.377758216809E-06
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0.402725160089E-06 0.429342228074E-06 0.457718481399E-06 0.487970188770E-06 0.520221303363E-06
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0.554603970703E-06 0.591259070117E-06 0.630336791972E-06 0.671997253058E-06 0.716411152651E-06
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0.763760471927E-06 0.814239219615E-06 0.868054226915E-06 0.925425994967E-06 0.986589598324E-06
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0.105179564814E-05 0.112131131902E-05 0.119542144372E-05 0.127442968021E-05 0.135865975590E-05
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0.144845679403E-05 0.154418872776E-05 0.164624780777E-05 0.175505220938E-05 0.187104774603E-05
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0.199470969586E-05 0.212654474912E-05 0.226709308428E-05 0.241693058125E-05 0.257667118099E-05
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0.274696940104E-05 0.292852301722E-05 0.312207592271E-05 0.332842117593E-05 0.354840425001E-05
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0.378292649689E-05 0.403294884042E-05 0.429949571354E-05 0.458365925565E-05 0.488660378740E-05
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0.520957058119E-05 0.555388294694E-05 0.592095165405E-05 0.631228071156E-05 0.672947353045E-05
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0.717423949308E-05 0.764840095686E-05 0.815390072072E-05 0.869280998510E-05 0.926733683787E-05
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0.987983530118E-05 0.105328149761E-04 0.112289513246E-04 0.119710966311E-04 0.127622916885E-04
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0.136057782561E-04 0.145050123413E-04 0.154636783582E-04 0.164857042233E-04 0.175752774468E-04
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0.187368622887E-04 0.199752180482E-04 0.212954185614E-04 0.227028729875E-04 0.242033479685E-04
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0.258029912534E-04 0.275083568828E-04 0.293264320385E-04 0.312646656657E-04 0.333309989878E-04
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0.355338980367E-04 0.378823883320E-04 0.403860918518E-04 0.430552664462E-04 0.459008478541E-04
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0.489344944960E-04 0.521686352258E-04 0.556165202372E-04 0.592922753323E-04 0.632109597752E-04
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0.673886279668E-04 0.718423951932E-04 0.765905077161E-04 0.816524174928E-04 0.870488618297E-04
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0.928019482969E-04 0.989352452485E-04 0.105473878321E-03 0.112444633302E-03 0.119876065791E-03
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0.127798618096E-03 0.136244743856E-03 0.145249040871E-03 0.154848392722E-03 0.165082119713E-03
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0.175992139790E-03 0.187623140070E-03 0.200022759684E-03 0.213241784686E-03 0.227334355811E-03
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0.242358189938E-03 0.258374816150E-03 0.275449827361E-03 0.293653148524E-03 0.313059322516E-03
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0.333747814858E-03 0.355803338509E-03 0.379316200047E-03 0.404382668650E-03 0.431105369360E-03
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0.459593702229E-03 0.489964289042E-03 0.522341449422E-03 0.556857708231E-03 0.593654336333E-03
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0.632881926874E-03 0.674701009416E-03 0.719282704385E-03 0.766809420469E-03 0.817475597744E-03
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0.871488499529E-03 0.929069056109E-03 0.990452763715E-03 0.105589064232E-02 0.112565025608E-02
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0.120001680047E-02 0.127929426036E-02 0.136380664372E-02 0.145389929571E-02 0.154994029834E-02
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0.165232196125E-02 0.176146240931E-02 0.187780727340E-02 0.200183149071E-02 0.213404122170E-02
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0.227497589102E-02 0.242521036020E-02 0.258535724048E-02 0.275606935441E-02 0.293804235570E-02
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0.313201751701E-02 0.333878469614E-02 0.355918549161E-02 0.379411659925E-02 0.404453338203E-02
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0.431145366607E-02 0.459596177645E-02 0.489921282720E-02 0.522243728049E-02 0.556694579088E-02
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0.593413435138E-02 0.632548975863E-02 0.674259541543E-02 0.718713748989E-02 0.766091145092E-02
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0.816582900078E-02 0.870392542642E-02 0.927736739169E-02 0.988846119362E-02 0.105396615067E-01
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0.112335806390E-01 0.119729983266E-01 0.127608720892E-01 0.136003481761E-01 0.144947731252E-01
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0.154477059639E-01 0.164629310755E-01 0.175444717576E-01 0.186966044970E-01 0.199238739830E-01
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0.212311088829E-01 0.226234383976E-01 0.241063096140E-01 0.256855056688E-01 0.273671647307E-01
|
|
0.291577998073E-01 0.310643193711E-01 0.330940487975E-01 0.352547525937E-01 0.375546573902E-01
|
|
0.400024756520E-01 0.426074300535E-01 0.453792784442E-01 0.483283393108E-01 0.514655176218E-01
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|
0.548023309117E-01 0.583509354340E-01 0.621241521767E-01 0.661354924963E-01 0.703991830800E-01
|
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0.749301898972E-01 0.797442407432E-01 0.848578459141E-01 0.902883164793E-01 0.960537795360E-01
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0.102173189740E+00 0.108666336307E+00 0.115553844558E+00 0.122857170972E+00 0.130598590556E+00
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0.138801175199E+00 0.147488761511E+00 0.156685906461E+00 0.166417828941E+00 0.176710335174E+00
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0.187589725642E+00 0.199082681003E+00 0.211216124183E+00 0.224017055615E+00 0.237512358290E+00
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0.251728569061E+00 0.266691612379E+00 0.282426492392E+00 0.298956939146E+00 0.316305004470E+00
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0.334490602989E+00 0.353530993730E+00 0.373440197830E+00 0.394228348118E+00 0.415900966711E+00
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0.438458167399E+00 0.461893780499E+00 0.486194399051E+00 0.511338346869E+00 0.537294571039E+00
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0.564021464106E+00 0.591465624443E+00 0.619560567349E+00 0.648225404228E+00 0.677363512963E+00
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0.706861229377E+00 0.736586597447E+00 0.766388224896E+00 0.796094300743E+00 0.825511842404E+00
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0.854426251794E+00 0.882601272227E+00 0.909779450475E+00 0.935683220275E+00 0.960016734219E+00
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0.982468578918E+00 0.100271551232E+01 0.102042735991E+01 0.103527319621E+01 0.104692891617E+01
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0.105508626521E+01 0.105946334240E+01 0.105981651477E+01 0.105595357882E+01 0.104774787270E+01
|
|
0.103515287793E+01 0.101821665070E+01 0.997095191184E+00 0.972063600202E+00 0.943523596391E+00
|
|
0.912005691419E+00 0.878164073175E+00 0.842762065310E+00 0.806645967906E+00 0.770705203840E+00
|
|
0.735817078216E+00 0.702775194339E+00 0.672201754417E+00 0.644479023286E+00 0.620004325359E+00
|
|
0.599281684501E+00 0.582852075897E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
ae wavefunction
|
|
0.668501095035E-05 0.707579034894E-05 0.748821070228E-05 0.792354382300E-05 0.838313337919E-05
|
|
0.886839919151E-05 0.938084178073E-05 0.992204718146E-05 0.104936920411E-04 0.110975490158E-04
|
|
0.117354924885E-04 0.124095046255E-04 0.131216817920E-04 0.138742413531E-04 0.146695288754E-04
|
|
0.155100257661E-04 0.163983573660E-04 0.173373015313E-04 0.183297977300E-04 0.193789566886E-04
|
|
0.204880706217E-04 0.216606240762E-04 0.229003054409E-04 0.242110191438E-04 0.255968985983E-04
|
|
0.270623199300E-04 0.286119165448E-04 0.302505945796E-04 0.319835492961E-04 0.338162824760E-04
|
|
0.357546208773E-04 0.378047358189E-04 0.399731639623E-04 0.422668293663E-04 0.446930668909E-04
|
|
0.472596470356E-04 0.499748023017E-04 0.528472551700E-04 0.558862477967E-04 0.591015735322E-04
|
|
0.625036103765E-04 0.661033564893E-04 0.699124678845E-04 0.739432984406E-04 0.782089423726E-04
|
|
0.827232793161E-04 0.875010221840E-04 0.925577679676E-04 0.979100516616E-04 0.103575403507E-03
|
|
0.109572409750E-03 0.115920777143E-03 0.122641401402E-03 0.129756439873E-03 0.137289388657E-03
|
|
0.145265164474E-03 0.153710191536E-03 0.162652493753E-03 0.172121792581E-03 0.182149610847E-03
|
|
0.192769382934E-03 0.204016571676E-03 0.215928792386E-03 0.228545944436E-03 0.241910350833E-03
|
|
0.256066906271E-03 0.271063234157E-03 0.286949853134E-03 0.303780353665E-03 0.321611585261E-03
|
|
0.340503854968E-03 0.360521137777E-03 0.381731299628E-03 0.404206333740E-03 0.428022611024E-03
|
|
0.453261145386E-03 0.480007874742E-03 0.508353958655E-03 0.538396093494E-03 0.570236846105E-03
|
|
0.603985007007E-03 0.639755964185E-03 0.677672098598E-03 0.717863202567E-03 0.760466922279E-03
|
|
0.805629225686E-03 0.853504897099E-03 0.904258059944E-03 0.958062729044E-03 0.101510339399E-02
|
|
0.107557563517E-02 0.113968677403E-02 0.120765655933E-02 0.127971789111E-02 0.135611758411E-02
|
|
0.143711717263E-02 0.152299375868E-02 0.161404090531E-02 0.171056957737E-02 0.181290913152E-02
|
|
0.192140835775E-02 0.203643657460E-02 0.215838478007E-02 0.228766686071E-02 0.242472086081E-02
|
|
0.257001031422E-02 0.272402564074E-02 0.288728560961E-02 0.306033887190E-02 0.324376556429E-02
|
|
0.343817898602E-02 0.364422735114E-02 0.386259561786E-02 0.409400739663E-02 0.433922693868E-02
|
|
0.459906120609E-02 0.487436202471E-02 0.516602832061E-02 0.547500844053E-02 0.580230255643E-02
|
|
0.614896515386E-02 0.651610760315E-02 0.690490081221E-02 0.731657795864E-02 0.775243729865E-02
|
|
0.821384504899E-02 0.870223833751E-02 0.921912821692E-02 0.976610273506E-02 0.103448300539E-01
|
|
0.109570616080E-01 0.116046352921E-01 0.122894786647E-01 0.130136121547E-01 0.137791522532E-01
|
|
0.145883146745E-01 0.154434174633E-01 0.163468840262E-01 0.173012460615E-01 0.183091463577E-01
|
|
0.193733414287E-01 0.204967039503E-01 0.216822249580E-01 0.229330157621E-01 0.242523095345E-01
|
|
0.256434625113E-01 0.271099547571E-01 0.286553904268E-01 0.302834974570E-01 0.319981266141E-01
|
|
0.338032498192E-01 0.357029576628E-01 0.377014560178E-01 0.398030616514E-01 0.420121967283E-01
|
|
0.443333820934E-01 0.467712292107E-01 0.493304306328E-01 0.520157488630E-01 0.548320034674E-01
|
|
0.577840562883E-01 0.608767945980E-01 0.641151120335E-01 0.675038871378E-01 0.710479593347E-01
|
|
0.747521021567E-01 0.786209935407E-01 0.826591830057E-01 0.868710555264E-01 0.912607919129E-01
|
|
0.958323255159E-01 0.100589295076E+00 0.105534993544E+00 0.110672312717E+00 0.116003683539E+00
|
|
0.121531011931E+00 0.127255610058E+00 0.133178122934E+00 0.139298450331E+00 0.145615663971E+00
|
|
0.152127920028E+00 0.158832367033E+00 0.165725049313E+00 0.172800806166E+00 0.180053167052E+00
|
|
0.187474243165E+00 0.195054615825E+00 0.202783222266E+00 0.210647239466E+00 0.218631966810E+00
|
|
0.226720708508E+00 0.234894656772E+00 0.243132776943E+00 0.251411695786E+00 0.259705594315E+00
|
|
0.267986106545E+00 0.276222225578E+00 0.284380218481E+00 0.292423551467E+00 0.300312827000E+00
|
|
0.308005734745E+00 0.315457018738E+00 0.322618463737E+00 0.329438904426E+00 0.335864261751E+00
|
|
0.341837611069E+00 0.347299286963E+00 0.352187029290E+00 0.356436174582E+00 0.359979896106E+00
|
|
0.362749495024E+00 0.364674744286E+00 0.365684286302E+00 0.365706085218E+00 0.364667934539E+00
|
|
0.362498020803E+00 0.359125543704E+00 0.354481392587E+00 0.348498878509E+00 0.341114520238E+00
|
|
0.332268881669E+00 0.321907457160E+00 0.309981600205E+00 0.296449489729E+00 0.281277126984E+00
|
|
0.264439354658E+00 0.245920888336E+00 0.225717348912E+00 0.203836283008E+00 0.180298156884E+00
|
|
0.155137307847E+00 0.128402835829E+00 0.100159416592E+00 0.704880171194E-01 0.394864930965E-01
|
|
0.727004797759E-02 -0.260284669397E-01 -0.602584318480E-01 -0.952515369170E-01 -0.130822077977E+00
|
|
-0.166767483614E+00 -0.202869080401E+00 -0.238893090782E+00 -0.274591842421E+00 -0.309705154672E+00
|
|
-0.343961868049E+00 -0.377081507593E+00 -0.408776123328E+00 -0.438752411681E+00 -0.466714243812E+00
|
|
-0.492365657628E+00 -0.515414223402E+00 -0.535574579482E+00 -0.552571950228E+00 -0.566145562123E+00
|
|
-0.576051956889E+00 -0.582068215353E+00 -0.583995077719E+00 -0.581659913252E+00 -0.574919474828E+00
|
|
-0.563662374640E+00 -0.547811230509E+00 -0.527324449094E+00 -0.502197627681E+00 -0.472464566824E+00
|
|
-0.438197892459E+00 -0.399509288844E+00 -0.356549343859E+00 -0.309507006790E+00 -0.258608656452E+00
|
|
-0.204116775236E+00 -0.146328223241E+00 -0.855721076541E-01 -0.222072463559E-01 0.433807674441E-01
|
|
0.110782881750E+00 0.179570253407E+00 0.249298227333E+00 0.319510586701E+00 0.389744043686E+00
|
|
0.459532958201E+00 0.528414274902E+00 0.595932614383E+00 0.661645284470E+00 0.725126692045E+00
|
|
0.785971390512E+00 0.843795172197E+00 0.898234531825E+00 0.948946152879E+00 0.995608604643E+00
|
|
0.103792724461E+01 0.107564121523E+01 0.110853035566E+01 0.113642050335E+01 0.115918692101E+01
|
|
0.117675630111E+01 0.118910782366E+01 0.119627350019E+01 0.119833783296E+01 0.119543674571E+01
|
|
0.118775575994E+01 0.117552744942E+01 0.115902825306E+01 0.113857476108E+01 0.111451959417E+01
|
|
0.108724699205E+01 0.105716821044E+01 0.102471681013E+01 0.990343917785E+00 0.954513533047E+00
|
|
0.917697990465E+00 0.880373718339E+00 0.843017500976E+00 0.806103513851E+00 0.770101456353E+00
|
|
0.735476133483E+00 0.702688834889E+00 0.672200805836E+00 0.644479023286E+00 0.620004325359E+00
|
|
0.599281684501E+00 0.582852075897E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
pseudo wavefunction
|
|
0.437982070403E-12 0.482112733729E-12 0.530689961363E-12 0.584161784958E-12 0.643021379417E-12
|
|
0.707811611483E-12 0.779130046644E-12 0.857634460526E-12 0.944048905609E-12 0.103917038922E-11
|
|
0.114387622441E-11 0.125913212145E-11 0.138600109468E-11 0.152565326677E-11 0.167937666084E-11
|
|
0.184858908003E-11 0.203485118398E-11 0.223988088292E-11 0.246556918212E-11 0.271399762275E-11
|
|
0.298745748012E-11 0.328847089628E-11 0.361981414193E-11 0.398454322221E-11 0.438602206245E-11
|
|
0.482795353393E-11 0.531441360575E-11 0.584988893782E-11 0.643931826166E-11 0.708813793073E-11
|
|
0.780233206031E-11 0.858848771952E-11 0.945385568429E-11 0.104064173119E-10 0.114549581537E-10
|
|
0.126091489847E-10 0.138796349981E-10 0.152781339869E-10 0.168175444175E-10 0.185120643935E-10
|
|
0.203773226062E-10 0.224305224786E-10 0.246906008345E-10 0.271784025538E-10 0.299168728266E-10
|
|
0.329312687784E-10 0.362493924184E-10 0.399018470598E-10 0.439223195758E-10 0.483478910967E-10
|
|
0.532193790118E-10 0.585817134308E-10 0.644843515779E-10 0.709817339391E-10 0.781337863706E-10
|
|
0.860064727995E-10 0.946724036137E-10 0.104211505352E-09 0.114711757874E-09 0.126270005800E-09
|
|
0.138992851721E-09 0.152997639398E-09 0.168413536032E-09 0.185382723582E-09 0.204061710116E-09
|
|
0.224622773300E-09 0.247255549318E-09 0.272168781905E-09 0.299592247598E-09 0.329778874982E-09
|
|
0.363007077460E-09 0.399583321080E-09 0.439844951083E-09 0.484163303259E-09 0.532947128794E-09
|
|
0.586646364200E-09 0.645756281101E-09 0.710822054146E-09 0.782443789172E-09 0.861282058007E-09
|
|
0.948063990946E-09 0.104358998310E-08 0.114874107644E-08 0.126448708572E-08 0.139189554304E-08
|
|
0.153214154375E-08 0.168651858436E-08 0.185645049249E-08 0.204350455878E-08 0.224940599209E-08
|
|
0.247605383102E-08 0.272553845877E-08 0.300016088269E-08 0.330245395639E-08 0.363520574023E-08
|
|
0.400148521542E-08 0.440467058916E-08 0.484848045161E-08 0.533700807225E-08 0.587475915176E-08
|
|
0.646669337777E-08 0.711827016755E-08 0.783549901969E-08 0.862499493894E-08 0.949403944558E-08
|
|
0.104506477318E-07 0.115036425846E-07 0.126627357567E-07 0.139386175362E-07 0.153430553409E-07
|
|
0.168890022466E-07 0.185907164498E-07 0.204638927675E-07 0.225258073854E-07 0.247954771912E-07
|
|
0.272938351605E-07 0.300439234137E-07 0.330711057242E-07 0.364033014377E-07 0.400712429588E-07
|
|
0.441087591806E-07 0.485530874699E-07 0.534452170861E-07 0.588302671985E-07 0.647579029905E-07
|
|
0.712827936849E-07 0.784651167159E-07 0.863711126944E-07 0.950736962865E-07 0.104653128634E-06
|
|
0.115197757522E-06 0.126804832109E-06 0.139581399745E-06 0.153645293131E-06 0.169126216931E-06
|
|
0.186166943846E-06 0.204924631191E-06 0.225572270092E-06 0.248300280674E-06 0.273318267947E-06
|
|
0.300856954567E-06 0.331170308288E-06 0.364537883720E-06 0.401267399966E-06 0.441697577903E-06
|
|
0.486201263245E-06 0.535188864175E-06 0.589112135212E-06 0.648468342195E-06 0.713804846730E-06
|
|
0.785724152363E-06 0.864889458946E-06 0.952030776360E-06 0.104795165392E-05 0.115353658741E-05
|
|
0.126975917198E-05 0.139769107599E-05 0.153851191834E-05 0.169352014034E-05 0.186414497207E-05
|
|
0.205195960343E-05 0.225869568106E-05 0.248625926454E-05 0.273674838852E-05 0.301247239255E-05
|
|
0.331597319611E-05 0.365004871461E-05 0.401777863152E-05 0.442255276349E-05 0.486810227916E-05
|
|
0.535853405819E-05 0.589836850636E-05 0.649258117357E-05 0.714664855691E-05 0.786659850894E-05
|
|
0.865906571344E-05 0.953135273732E-05 0.104914972181E-04 0.115483458026E-04 0.127116355133E-04
|
|
0.139920832877E-04 0.154014845095E-04 0.169528214320E-04 0.186603824843E-04 0.205398935505E-04
|
|
0.226086624191E-04 0.248857377194E-04 0.273920837939E-04 0.301507730978E-04 0.331871978764E-04
|
|
0.365293030435E-04 0.402078423751E-04 0.442566603417E-04 0.487130021327E-04 0.536178546763E-04
|
|
0.590163217394E-04 0.649580364882E-04 0.714976152304E-04 0.786951564184E-04 0.866167893971E-04
|
|
0.953352778130E-04 0.104930683087E-03 0.115491093873E-03 0.127113428000E-03 0.139904314034E-03
|
|
0.153981060259E-03 0.169472719672E-03 0.186521260352E-03 0.205282851512E-03 0.225929276494E-03
|
|
0.248649485043E-03 0.273651298357E-03 0.301163281683E-03 0.331436800614E-03 0.364748278722E-03
|
|
0.401401675828E-03 0.441731207938E-03 0.486104331830E-03 0.534925019333E-03 0.588637348589E-03
|
|
0.647729442020E-03 0.712737783335E-03 0.784251948717E-03 0.862919790374E-03 0.949453113840E-03
|
|
0.104463389392E-02 0.114932107783E-02 0.126445802803E-02 0.139108066133E-02 0.153032634546E-02
|
|
0.168344361850E-02 0.185180280185E-02 0.203690758205E-02 0.224040764210E-02 0.246411242810E-02
|
|
0.271000614259E-02 0.298026406082E-02 0.327727027206E-02 0.360363695244E-02 0.396222528096E-02
|
|
0.435616811429E-02 0.478889453943E-02 0.526415642595E-02 0.578605710064E-02 0.635908226724E-02
|
|
0.698813329142E-02 0.767856296655E-02 0.843621386755E-02 0.926745938889E-02 0.101792475461E-01
|
|
0.111791475987E-01 0.122753995246E-01 0.134769663391E-01 0.147935892072E-01 0.162358452433E-01
|
|
0.178152078207E-01 0.195441091353E-01 0.214360046635E-01 0.235054390406E-01 0.257681127404E-01
|
|
0.282409487761E-01 0.309421584454E-01 0.338913049215E-01 0.371093632292E-01 0.406187748511E-01
|
|
0.444434948680E-01 0.486090291571E-01 0.531424587384E-01 0.580724478867E-01 0.634292320940E-01
|
|
0.692445813970E-01 0.755517339647E-01 0.823852941822E-01 0.897810887901E-01 0.977759739376E-01
|
|
0.106407585331E+00 0.115714023012E+00 0.125733461737E+00 0.136503677502E+00 0.148061480502E+00
|
|
0.160442044879E+00 0.173678125974E+00 0.187799156733E+00 0.202830216401E+00 0.218790866948E+00
|
|
0.235693855936E+00 0.253543688930E+00 0.272335080373E+00 0.292051299204E+00 0.312662434656E+00
|
|
0.334123618798E+00 0.356373255607E+00 0.379331321632E+00 0.402897820596E+00 0.426951493187E+00
|
|
0.451348903165E+00 0.475924040807E+00 0.500488603053E+00 0.524833124480E+00 0.548729141460E+00
|
|
0.571932570108E+00 0.594188462080E+00 0.615237265851E+00 0.634822658209E+00 0.652700914989E+00
|
|
0.668651654523E+00 0.682489606231E+00 0.694076826292E+00 0.703334502494E+00 0.710253167258E+00
|
|
0.714899786610E+00 0.717419841169E+00 0.718032206553E+00 0.717014438338E+00 0.714676056085E+00
|
|
0.711317709862E+00 0.707174827879E+00 0.702345622002E+00 0.696737196623E+00 0.690325040676E+00
|
|
0.683180531003E+00 0.675381507261E+00 0.667006003125E+00 0.658124496771E+00 0.648789469679E+00
|
|
0.639027165938E+00 0.628836675637E+00 0.618196847144E+00 0.607076458001E+00 0.595442638797E+00
|
|
0.583265677577E+00 0.570521015665E+00 0.557189957568E+00 0.543260201232E+00 0.528726729690E+00
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0.513593212278E+00 0.497873824604E+00 0.481595229577E+00 0.464798297710E+00 0.447539038517E+00
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0.429888247966E+00 0.411929566964E+00 0.393756053586E+00 0.375465709161E+00 0.357156677021E+00
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0.338922805203E+00 0.320850115705E+00 0.303014466135E+00 0.285480463817E+00 0.268301525884E+00
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0.251520876870E+00 0.235173221293E+00 0.219286803560E+00 0.203885562876E+00 0.188991104934E+00
|
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0.174624252775E+00 0.160806009381E+00 0.147557863276E+00 0.134901460530E+00 0.122857795508E+00
|
|
0.111446086142E+00 0.100682552128E+00 0.905792787211E-01
|
|
ae wavefunction
|
|
-0.637084355119E-09 -0.696307495814E-09 -0.760579726578E-09 -0.830369323387E-09 -0.906185224239E-09
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-0.358637581178E-08 -0.390697633084E-08 -0.425629683340E-08 -0.463693440012E-08 -0.505172235047E-08
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-0.237645408680E-03 -0.260043022696E-03 -0.284525701750E-03 -0.311283562159E-03 -0.340523493563E-03
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-0.246248163847E-01 -0.265070681192E-01 -0.285152744831E-01 -0.306558132033E-01 -0.329351439955E-01
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-0.353597759754E-01 -0.379362304589E-01 -0.406709990293E-01 -0.435704967599E-01 -0.466410104737E-01
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-0.498886418777E-01 -0.533192453705E-01 -0.569383602874E-01 -0.607511373631E-01 -0.647622592509E-01
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-0.689758550314E-01 -0.733954087442E-01 -0.780236620794E-01 -0.828625114592E-01 -0.879128998474E-01
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-0.931747037362E-01 -0.986466159050E-01 -0.104326024694E+00 -0.110208890714E+00 -0.116289622086E+00
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-0.122560949518E+00 -0.129013802690E+00 -0.135637189636E+00 -0.142418080977E+00 -0.149341301042E+00
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0.121357275333E+00 0.148396852180E+00 0.175760988390E+00 0.203363786805E+00 0.231118220680E+00
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0.258936251951E+00 0.286728318169E+00 0.314402227476E+00 0.341861983888E+00 0.369007350336E+00
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0.395734643049E+00 0.421938518105E+00 0.447514041374E+00 0.472358471401E+00 0.496372608914E+00
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0.519461847319E+00 0.541537092881E+00 0.562515642118E+00 0.582322021285E+00 0.600888754584E+00
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0.618157024869E+00 0.634077207920E+00 0.648609279198E+00 0.661723104512E+00 0.673398627648E+00
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0.683625963801E+00 0.692405394259E+00 0.699747241804E+00 0.705671593854E+00 0.710207824250E+00
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0.713393873589E+00 0.715275262043E+00 0.715903853378E+00 0.715336448745E+00 0.713633358806E+00
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0.710857161948E+00 0.707071890286E+00 0.702342852669E+00 0.696737196623E+00 0.690325040676E+00
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0.683180531003E+00 0.675381507261E+00 0.667006003125E+00 0.658124496771E+00 0.648789469679E+00
|
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0.639027165938E+00 0.628836675637E+00 0.618196847144E+00 0.607076458001E+00 0.595442638797E+00
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0.583265677577E+00 0.570521015665E+00 0.557189957568E+00 0.543260201232E+00 0.528726729690E+00
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0.513593212278E+00 0.497873824604E+00 0.481595229577E+00 0.464798297710E+00 0.447539038517E+00
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0.429888247966E+00 0.411929566964E+00 0.393756053586E+00 0.375465709161E+00 0.357156677021E+00
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0.338922805203E+00 0.320850115705E+00 0.303014466135E+00 0.285480463817E+00 0.268301525884E+00
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0.251520876870E+00 0.235173221293E+00 0.219286803560E+00 0.203885562876E+00 0.188991104934E+00
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0.174624252775E+00 0.160806009381E+00 0.147557863276E+00 0.134901460530E+00 0.122857795508E+00
|
|
0.111446086142E+00 0.100682552128E+00 0.905792787211E-01
|
|
pseudo wavefunction
|
|
0.699034308371E-12 0.769468350767E-12 0.846999261310E-12 0.932342113787E-12 0.102628403215E-11
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0.112969145021E-11 0.124351810285E-11 0.136881382239E-11 0.150673422126E-11 0.165855135031E-11
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0.182566543104E-11 0.200961776997E-11 0.221210497421E-11 0.243499459939E-11 0.268034237434E-11
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0.295041116113E-11 0.324769182575E-11 0.357492621147E-11 0.393513242711E-11 0.433163268332E-11
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0.476808393356E-11 0.524851160246E-11 0.577734671268E-11 0.635946675254E-11 0.700024066149E-11
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0.770557834825E-11 0.848198519839E-11 0.933662207398E-11 0.102773713588E-10 0.113129096582E-10
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0.124527878241E-10 0.137075190432E-10 0.150886758010E-10 0.166089966156E-10 0.182825035261E-10
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0.201246314192E-10 0.221523703860E-10 0.243844224230E-10 0.268413739221E-10 0.295458855406E-10
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0.325229012021E-10 0.357998781559E-10 0.394070402178E-10 0.433776565264E-10 0.477483483867E-10
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0.525594270315E-10 0.578552654146E-10 0.636847074663E-10 0.701015185839E-10 0.771648815146E-10
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0.849399422019E-10 0.934984106316E-10 0.102919222218E-09 0.113289265831E-09 0.124704185179E-09
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0.137269260936E-09 0.151100381754E-09 0.166325113111E-09 0.183083873858E-09 0.201531231310E-09
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0.221837326832E-09 0.244189445062E-09 0.268793741250E-09 0.295877142645E-09 0.325689441454E-09
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0.358505598695E-09 0.394628280176E-09 0.434390648005E-09 0.478159433356E-09 0.526338318859E-09
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0.579371661785E-09 0.637748592375E-09 0.702007525116E-09 0.772741124565E-09 0.850601771523E-09
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0.936307579972E-09 0.103064902027E-08 0.113449620971E-08 0.124880693762E-08 0.137463549909E-08
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0.151314241881E-08 0.166560515458E-08 0.183342987936E-08 0.201816445043E-08 0.222151268532E-08
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0.244535007614E-08 0.269174108727E-08 0.296295819592E-08 0.326150285121E-08 0.359012854503E-08
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0.395186620746E-08 0.435005216101E-08 0.478835889148E-08 0.527082891914E-08 0.580191208283E-08
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0.638650658061E-08 0.703000414561E-08 0.773833977368E-08 0.851804646146E-08 0.937631545974E-08
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0.103210625977E-07 0.113610012900E-07 0.125057228992E-07 0.137657851966E-07 0.151528097341E-07
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0.166795890289E-07 0.183602045464E-07 0.202101565711E-07 0.222465071626E-07 0.244880375156E-07
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0.269554211741E-07 0.296714146984E-07 0.326610675428E-07 0.359519530785E-07 0.395744228947E-07
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0.435618867200E-07 0.479511205476E-07 0.527826058055E-07 0.581009026986E-07 0.639550611659E-07
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0.703990732432E-07 0.774923710012E-07 0.853003746526E-07 0.938950958801E-07 0.103355801951E-06
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0.113769746740E-06 0.125232975404E-06 0.137851210121E-06 0.151740825074E-06 0.167029919653E-06
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0.183859499780E-06 0.202384778252E-06 0.222776606080E-06 0.245223048025E-06 0.269931116865E-06
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0.297128682363E-06 0.327066572555E-06 0.360020886711E-06 0.396295541298E-06 0.436225072421E-06
|
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0.480177720554E-06 0.528558826013E-06 0.581814566453E-06 0.640436070847E-06 0.704963947841E-06
|
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0.775993270242E-06 0.854179061547E-06 0.940242335082E-06 0.103497674139E-05 0.113925588509E-05
|
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0.125404137870E-05 0.138039170744E-05 0.151947198688E-05 0.167256470313E-05 0.184108153461E-05
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0.202657636416E-05 0.223075960134E-05 0.245551394680E-05 0.270291174386E-05 0.297523407683E-05
|
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0.327499179214E-05 0.360494863540E-05 0.396814671744E-05 0.436793454355E-05 0.480799786368E-05
|
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0.529239362727E-05 0.582558735491E-05 0.641249427035E-05 0.705852457079E-05 0.776963325134E-05
|
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0.855237494142E-05 0.941396425646E-05 0.103623422190E-04 0.114062493588E-04 0.125553061624E-04
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0.138201016096E-04 0.152122906099E-04 0.167447012292E-04 0.184314526919E-04 0.202880852358E-04
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0.223317030104E-04 0.245811313240E-04 0.270570896782E-04 0.297823821686E-04 0.327821069928E-04
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0.360838869738E-04 0.397181232031E-04 0.437182741129E-04 0.481211625171E-04 0.529673134144E-04
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0.583013256213E-04 0.641722806097E-04 0.706341922542E-04 0.777465015624E-04 0.855746208644E-04
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0.941905323751E-04 0.103673446530E-03 0.114110526026E-03 0.125597682071E-03 0.138240450001E-03
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0.152154952105E-03 0.167468956265E-03 0.184323039870E-03 0.202871869358E-03 0.223285606761E-03
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0.245751455709E-03 0.270475360559E-03 0.297683873630E-03 0.327626206917E-03 0.360576486279E-03
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0.396836227734E-03 0.436737057400E-03 0.480643698596E-03 0.528957251858E-03 0.582118795971E-03
|
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0.640613340748E-03 0.704974165079E-03 0.775787576833E-03 0.853698134502E-03 0.939414374031E-03
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0.103371508816E-02 0.113745620971E-02 0.125157835477E-02 0.137711508648E-02 0.151520196526E-02
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0.166708645688E-02 0.183413877547E-02 0.201786374495E-02 0.221991376877E-02 0.244210300496E-02
|
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0.268642285047E-02 0.295505884671E-02 0.325040912587E-02 0.357510452554E-02 0.393203050784E-02
|
|
0.432435102702E-02 0.475553449844E-02 0.522938202918E-02 0.575005807896E-02 0.632212372668E-02
|
|
0.695057272455E-02 0.764087052635E-02 0.839899648058E-02 0.923148937992E-02 0.101454965577E-01
|
|
0.111488267171E-01 0.122500066713E-01 0.134583421561E-01 0.147839828614E-01 0.162379917955E-01
|
|
0.178324190634E-01 0.195803800916E-01 0.214961382731E-01 0.235951919323E-01 0.258943654150E-01
|
|
0.284119040007E-01 0.311675721947E-01 0.341827547973E-01 0.374805599516E-01 0.410859231432E-01
|
|
0.450257108535E-01 0.493288222548E-01 0.540262869697E-01 0.591513564932E-01 0.647395863955E-01
|
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0.708289058722E-01 0.774596705852E-01 0.846746940454E-01 0.925192520072E-01 0.101041053496E+00
|
|
0.110290171158E+00 0.120318922623E+00 0.131181693503E+00 0.142934691571E+00 0.155635620506E+00
|
|
0.169343260538E+00 0.184116942252E+00 0.200015898938E+00 0.217098482175E+00 0.235421224960E+00
|
|
0.255037736764E+00 0.275997415589E+00 0.298343963521E+00 0.322113694772E+00 0.347333628915E+00
|
|
0.374019367286E+00 0.402172757684E+00 0.431779361795E+00 0.462805751678E+00 0.495196676329E+00
|
|
0.528872157222E+00 0.563724592820E+00 0.599615976536E+00 0.636375360087E+00 0.673796724239E+00
|
|
0.711637450363E+00 0.749617617545E+00 0.787420378575E+00 0.824693690811E+00 0.861053689933E+00
|
|
0.896089990358E+00 0.929373168254E+00 0.960464623263E+00 0.988928913554E+00 0.101434850538E+01
|
|
0.103634066287E+01 0.105457591807E+01 0.106879719994E+01 0.107883826696E+01 0.108463959150E+01
|
|
0.108625931352E+01 0.108387636174E+01 0.107778240557E+01 0.106835905254E+01 0.105603678149E+01
|
|
0.104123266997E+01 0.102426523102E+01 0.100524682418E+01 0.984005484988E+00 0.960447557751E+00
|
|
0.934618702562E+00 0.906567267861E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
ae wavefunction
|
|
-0.101545153918E-08 -0.110984756974E-08 -0.121229136734E-08 -0.132352931917E-08 -0.144437262383E-08
|
|
-0.157570332997E-08 -0.171848091123E-08 -0.187374942785E-08 -0.204264533128E-08 -0.222640596995E-08
|
|
-0.242637886407E-08 -0.264403182120E-08 -0.288096396973E-08 -0.313891779913E-08 -0.341979229654E-08
|
|
-0.372565728813E-08 -0.405876909294E-08 -0.442158761508E-08 -0.481679500726E-08 -0.524731605383E-08
|
|
-0.571634043523E-08 -0.622734704623E-08 -0.678413056923E-08 -0.739083050301E-08 -0.805196288848E-08
|
|
-0.877245497681E-08 -0.955768312410E-08 -0.104135142106E-07 -0.113463509192E-07 -0.123631812394E-07
|
|
-0.134716325925E-07 -0.146800310166E-07 -0.159974658906E-07 -0.174338607213E-07 -0.190000505672E-07
|
|
-0.207078667304E-07 -0.225702294067E-07 -0.246012490482E-07 -0.268163372688E-07 -0.292323282015E-07
|
|
-0.318676113007E-07 -0.347422766838E-07 -0.378782742065E-07 -0.412995875835E-07 -0.450324249931E-07
|
|
-0.491054277415E-07 -0.535498987147E-07 -0.584000525128E-07 -0.636932893442E-07 -0.694704949585E-07
|
|
-0.757763691127E-07 -0.826597853136E-07 -0.901741848354E-07 -0.983780083078E-07 -0.107335168484E-06
|
|
-0.117115568150E-06 -0.127795667513E-06 -0.139459105838E-06 -0.152197382536E-06 -0.166110603457E-06
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|
-0.181308298638E-06 -0.197910318394E-06 -0.216047815326E-06 -0.235864320478E-06 -0.257516922759E-06
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|
-0.281177561552E-06 -0.307034443428E-06 -0.335293594926E-06 -0.366180564506E-06 -0.399942288054E-06
|
|
-0.436849133687E-06 -0.477197143139E-06 -0.521310488650E-06 -0.569544166126E-06 -0.622286947278E-06
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|
-0.679964615709E-06 -0.743043514207E-06 -0.812034433224E-06 -0.887496873282E-06 -0.970043717257E-06
|
|
-0.106034635188E-05 -0.115914028158E-05 -0.126723128182E-05 -0.138550214374E-05 -0.151492006657E-05
|
|
-0.165654476000E-05 -0.181153732413E-05 -0.198116998157E-05 -0.216683674271E-05 -0.237006509341E-05
|
|
-0.259252880224E-05 -0.283606195404E-05 -0.310267432605E-05 -0.339456823423E-05 -0.371415698921E-05
|
|
-0.406408511391E-05 -0.444725048976E-05 -0.486682861325E-05 -0.532629916201E-05 -0.582947508736E-05
|
|
-0.638053447110E-05 -0.698405540534E-05 -0.764505417861E-05 -0.836902707711E-05 -0.916199613776E-05
|
|
-0.100305592214E-04 -0.109819448067E-04 -0.120240719415E-04 -0.131656158301E-04 -0.144160795733E-04
|
|
-0.157858726285E-04 -0.172863966059E-04 -0.189301390712E-04 -0.207307760840E-04 -0.227032842666E-04
|
|
-0.248640632670E-04 -0.272310695522E-04 -0.298239625543E-04 -0.326642642735E-04 -0.357755335425E-04
|
|
-0.391835562543E-04 -0.429165529685E-04 -0.470054054280E-04 -0.514839036472E-04 -0.563890153694E-04
|
|
-0.617611798366E-04 -0.676446279778E-04 -0.740877312861E-04 -0.811433818414E-04 -0.888694061255E-04
|
|
-0.973290154879E-04 -0.106591296339E-03 -0.116731743383E-03 -0.127832839461E-03 -0.139984685824E-03
|
|
-0.153285686962E-03 -0.167843294389E-03 -0.183774814119E-03 -0.201208282891E-03 -0.220283418544E-03
|
|
-0.241152650327E-03 -0.263982235295E-03 -0.288953467341E-03 -0.316263985846E-03 -0.346129191331E-03
|
|
-0.378783775955E-03 -0.414483377149E-03 -0.453506363131E-03 -0.496155759525E-03 -0.542761326759E-03
|
|
-0.593681798416E-03 -0.649307291118E-03 -0.710061897036E-03 -0.776406470513E-03 -0.848841620678E-03
|
|
-0.927910922346E-03 -0.101420435778E-02 -0.110836200216E-02 -0.121107796589E-02 -0.132310460674E-02
|
|
-0.144525702530E-02 -0.157841785649E-02 -0.172354237025E-02 -0.188166389368E-02 -0.205389956651E-02
|
|
-0.224145644098E-02 -0.244563793609E-02 -0.266785065489E-02 -0.290961157182E-02 -0.317255559524E-02
|
|
-0.345844350771E-02 -0.376917028402E-02 -0.410677378344E-02 -0.447344380914E-02 -0.487153152298E-02
|
|
-0.530355919927E-02 -0.577223029508E-02 -0.628043980830E-02 -0.683128488768E-02 -0.742807565064E-02
|
|
-0.807434615593E-02 -0.877386546824E-02 -0.953064874108E-02 -0.103489682322E-01 -0.112333641534E-01
|
|
-0.121886552417E-01 -0.132199489261E-01 -0.143326509456E-01 -0.155324742607E-01 -0.168254470794E-01
|
|
-0.182179198048E-01 -0.197165706868E-01 -0.213284099420E-01 -0.230607820808E-01 -0.249213661510E-01
|
|
-0.269181735739E-01 -0.290595432080E-01 -0.313541332279E-01 -0.338109093507E-01 -0.364391288972E-01
|
|
-0.392483201311E-01 -0.422482563073E-01 -0.454489238767E-01 -0.488604843463E-01 -0.524932293722E-01
|
|
-0.563575287491E-01 -0.604637710438E-01 -0.648222966758E-01 -0.694433232684E-01 -0.743368630776E-01
|
|
-0.795126322440E-01 -0.849799515408E-01 -0.907476382441E-01 -0.968238887745E-01 -0.103216151851E+00
|
|
-0.109930992048E+00 -0.116973943817E+00 -0.124349356170E+00 -0.132060228421E+00 -0.140108037491E+00
|
|
-0.148492557523E+00 -0.157211672724E+00 -0.166261184646E+00 -0.175634615354E+00 -0.185323008245E+00
|
|
-0.195314728569E+00 -0.205595266040E+00 -0.216147042199E+00 -0.226949225500E+00 -0.237977557360E+00
|
|
-0.249204192631E+00 -0.260597558156E+00 -0.272122233212E+00 -0.283738855769E+00 -0.295404058630E+00
|
|
-0.307070439638E+00 -0.318686570252E+00 -0.330197046776E+00 -0.341542587960E+00 -0.352660181017E+00
|
|
-0.363483274330E+00 -0.373942008733E+00 -0.383963470506E+00 -0.393471941460E+00 -0.402389120875E+00
|
|
-0.410634308327E+00 -0.418124569684E+00 -0.424774954654E+00 -0.430498871176E+00 -0.435208712561E+00
|
|
-0.438816750105E+00 -0.441236183470E+00 -0.442382182233E+00 -0.442172806328E+00 -0.440529795805E+00
|
|
-0.437379280652E+00 -0.432652459676E+00 -0.426286267007E+00 -0.418224017518E+00 -0.408416009891E+00
|
|
-0.396820067145E+00 -0.383402002817E+00 -0.368136010336E+00 -0.351004980504E+00 -0.332000755630E+00
|
|
-0.311124329845E+00 -0.288386004056E+00 -0.263805501621E+00 -0.237412047806E+00 -0.209244412608E+00
|
|
-0.179350913135E+00 -0.147789368558E+00 -0.114626998714E+00 -0.799402567260E-01 -0.438145874373E-01
|
|
-0.634410670367E-02 0.323687989672E-01 0.722139494218E-01 0.113073921540E+00 0.154824677043E+00
|
|
0.197336282451E+00 0.240473743105E+00 0.284097952119E+00 0.328066670652E+00 0.372235294406E+00
|
|
0.416456991586E+00 0.460581827266E+00 0.504454942613E+00 0.547914631192E+00 0.590791606713E+00
|
|
0.632910247135E+00 0.674091423941E+00 0.714155777187E+00 0.752926523818E+00 0.790231567938E+00
|
|
0.825905130037E+00 0.859789165298E+00 0.891734710121E+00 0.921603163714E+00 0.949267450922E+00
|
|
0.974613006941E+00 0.997538554996E+00 0.101795667259E+01 0.103579416490E+01 0.105099226432E+01
|
|
0.106350666888E+01 0.107330741115E+01 0.108037852438E+01 0.108471745466E+01 0.108633414463E+01
|
|
0.108524973152E+01 0.108149482751E+01 0.107510742297E+01 0.106613054604E+01 0.105460991669E+01
|
|
0.104059191427E+01 0.102412221364E+01 0.100524537432E+01 0.984005484988E+00 0.960447557751E+00
|
|
0.934618702562E+00 0.906567267861E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
End of Dataset
|
|
PAW_PBE V_pv 07Sep2000
|
|
11.0000000000000
|
|
parameters from PSCTR are:
|
|
VRHFIN =V: p6 d4 s1
|
|
LEXCH = PE
|
|
EATOM = 1321.6206 eV, 97.1364 Ry
|
|
|
|
TITEL = PAW_PBE V_pv 07Sep2000
|
|
LULTRA = F use ultrasoft PP ?
|
|
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
|
|
RPACOR = 1.700 partial core radius
|
|
POMASS = 50.941; ZVAL = 11.000 mass and valenz
|
|
RCORE = 2.300 outmost cutoff radius
|
|
RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
|
|
ENMAX = 263.673; ENMIN = 197.755 eV
|
|
RCLOC = 1.779 cutoff for local pot
|
|
LCOR = T correct aug charges
|
|
LPAW = T paw PP
|
|
EAUG = 598.473
|
|
DEXC = 0.000
|
|
RMAX = 2.359 core radius for proj-oper
|
|
RAUG = 1.300 factor for augmentation sphere
|
|
RDEP = 2.430 radius for radial grids
|
|
RDEPT = 1.700 core radius for aug-charge
|
|
|
|
Atomic configuration
|
|
8 entries
|
|
n l j E occ.
|
|
1 0 0.50 -5360.7193 2.0000
|
|
2 0 0.50 -598.4546 2.0000
|
|
2 1 1.50 -499.0155 6.0000
|
|
3 0 0.50 -66.5711 2.0000
|
|
3 1 1.50 -40.5282 6.0000
|
|
3 2 2.50 -2.4291 4.0000
|
|
4 0 0.50 -3.8743 1.0000
|
|
4 3 2.50 -1.3606 0.0000
|
|
Description
|
|
l E TYP RCUT TYP RCUT
|
|
1 -40.5282431 23 2.000
|
|
1 5.4423304 23 2.000
|
|
2 -2.4290905 23 2.300
|
|
2 -1.0472488 23 2.300
|
|
0 -3.8742754 23 2.300
|
|
0 27.2116520 23 2.300
|
|
Error from kinetic energy argument (eV)
|
|
NDATA = 100
|
|
STEP = 20.000 1.050
|
|
203. 201. 199. 197. 195. 192. 188. 186.
|
|
183. 178. 176. 172. 168. 163. 158. 153.
|
|
148. 143. 138. 130. 125. 120. 112. 107.
|
|
101. 93.7 86.2 81.3 74.2 67.4 60.9 54.8
|
|
49.0 43.6 38.6 33.9 28.3 24.6 20.1 17.2
|
|
13.8 10.9 8.49 6.51 4.92 3.65 2.65 1.73
|
|
1.20 0.730 0.430 0.276 0.160 0.986E-01 0.676E-01 0.597E-01
|
|
0.581E-01 0.572E-01 0.540E-01 0.478E-01 0.395E-01 0.306E-01 0.224E-01 0.149E-01
|
|
0.104E-01 0.725E-02 0.581E-02 0.531E-02 0.512E-02 0.486E-02 0.429E-02 0.350E-02
|
|
0.266E-02 0.194E-02 0.138E-02 0.111E-02 0.971E-03 0.909E-03 0.834E-03 0.730E-03
|
|
0.586E-03 0.447E-03 0.341E-03 0.272E-03 0.240E-03 0.221E-03 0.198E-03 0.165E-03
|
|
0.128E-03 0.991E-04 0.811E-04 0.742E-04 0.685E-04 0.591E-04 0.456E-04 0.348E-04
|
|
0.300E-04 0.288E-04 0.257E-04 0.200E-04
|
|
END of PSCTR-controll parameters
|
|
local part
|
|
81.2582175088937
|
|
0.12520155E+03 0.12517981E+03 0.12511456E+03 0.12500592E+03 0.12485400E+03
|
|
0.12465901E+03 0.12442117E+03 0.12414078E+03 0.12381816E+03 0.12345372E+03
|
|
0.12304786E+03 0.12260105E+03 0.12211382E+03 0.12158669E+03 0.12102027E+03
|
|
0.12041518E+03 0.11977208E+03 0.11909168E+03 0.11837471E+03 0.11762197E+03
|
|
0.11683425E+03 0.11601242E+03 0.11515736E+03 0.11426998E+03 0.11335124E+03
|
|
0.11240212E+03 0.11142363E+03 0.11041681E+03 0.10938271E+03 0.10832243E+03
|
|
0.10723705E+03 0.10612770E+03 0.10499551E+03 0.10384164E+03 0.10266723E+03
|
|
0.10147346E+03 0.10026151E+03 0.99032560E+02 0.97787805E+02 0.96528437E+02
|
|
0.95255652E+02 0.93970646E+02 0.92674615E+02 0.91368748E+02 0.90054231E+02
|
|
0.88732243E+02 0.87403952E+02 0.86070515E+02 0.84733077E+02 0.83392768E+02
|
|
0.82050700E+02 0.80707970E+02 0.79365655E+02 0.78024809E+02 0.76686468E+02
|
|
0.75351644E+02 0.74021324E+02 0.72696472E+02 0.71378024E+02 0.70066890E+02
|
|
0.68763953E+02 0.67470065E+02 0.66186049E+02 0.64912699E+02 0.63650775E+02
|
|
0.62401006E+02 0.61164089E+02 0.59940687E+02 0.58731430E+02 0.57536914E+02
|
|
0.56357702E+02 0.55194322E+02 0.54047268E+02 0.52917001E+02 0.51803948E+02
|
|
0.50708500E+02 0.49631019E+02 0.48571829E+02 0.47531224E+02 0.46509463E+02
|
|
0.45506773E+02 0.44523351E+02 0.43559359E+02 0.42614931E+02 0.41690167E+02
|
|
0.40785141E+02 0.39899895E+02 0.39034445E+02 0.38188777E+02 0.37362852E+02
|
|
0.36556606E+02 0.35769948E+02 0.35002765E+02 0.34254919E+02 0.33526252E+02
|
|
0.32816583E+02 0.32125712E+02 0.31453419E+02 0.30799467E+02 0.30163599E+02
|
|
0.29545544E+02 0.28945016E+02 0.28361713E+02 0.27795321E+02 0.27245514E+02
|
|
0.26711954E+02 0.26194294E+02 0.25692177E+02 0.25205240E+02 0.24733110E+02
|
|
0.24275412E+02 0.23831762E+02 0.23401773E+02 0.22985057E+02 0.22581219E+02
|
|
0.22189868E+02 0.21810607E+02 0.21443043E+02 0.21086781E+02 0.20741430E+02
|
|
0.20406600E+02 0.20081906E+02 0.19766964E+02 0.19461396E+02 0.19164832E+02
|
|
0.18876903E+02 0.18597249E+02 0.18325517E+02 0.18061361E+02 0.17804443E+02
|
|
0.17554433E+02 0.17311008E+02 0.17073857E+02 0.16842677E+02 0.16617172E+02
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0.33393841E+00 0.33318283E+00 0.33243052E+00 0.33168178E+00 0.33093687E+00
|
|
0.33019604E+00 0.32945953E+00 0.32872759E+00 0.32800042E+00 0.32727821E+00
|
|
0.32656116E+00 0.32584941E+00 0.32514313E+00 0.32444243E+00 0.32374742E+00
|
|
0.32305820E+00 0.32237484E+00 0.32169738E+00 0.32102586E+00 0.32036028E+00
|
|
0.31970063E+00 0.31904687E+00 0.31839896E+00 0.31775680E+00 0.31712030E+00
|
|
0.31648935E+00 0.31586380E+00 0.31524350E+00 0.31462829E+00 0.31401797E+00
|
|
0.31341234E+00 0.31281118E+00 0.31221427E+00 0.31162136E+00 0.31103219E+00
|
|
0.31044650E+00 0.30986402E+00 0.30928446E+00 0.30870753E+00 0.30813293E+00
|
|
0.30756038E+00 0.30698957E+00 0.30642021E+00 0.30585200E+00 0.30528467E+00
|
|
0.30471794E+00 0.30415154E+00 0.30358521E+00 0.30301871E+00 0.30245183E+00
|
|
gradient corrections used for XC
|
|
5
|
|
core charge-density (partial)
|
|
0.14763154E+01 0.14757976E+01 0.14742453E+01 0.14716618E+01 0.14680526E+01
|
|
0.14634253E+01 0.14577896E+01 0.14511573E+01 0.14435425E+01 0.14349609E+01
|
|
0.14254304E+01 0.14149707E+01 0.14036033E+01 0.13913513E+01 0.13782398E+01
|
|
0.13642951E+01 0.13495450E+01 0.13340188E+01 0.13177470E+01 0.13007613E+01
|
|
0.12830944E+01 0.12647798E+01 0.12458521E+01 0.12263464E+01 0.12062987E+01
|
|
0.11857451E+01 0.11647224E+01 0.11432675E+01 0.11214176E+01 0.10992099E+01
|
|
0.10766816E+01 0.10538697E+01 0.10308109E+01 0.10075418E+01 0.98409835E+00
|
|
0.96051610E+00 0.93683000E+00 0.91307431E+00 0.88928256E+00 0.86548746E+00
|
|
0.84172086E+00 0.81801369E+00 0.79439586E+00 0.77089627E+00 0.74754274E+00
|
|
0.72436199E+00 0.70137957E+00 0.67861987E+00 0.65610608E+00 0.63386016E+00
|
|
0.61190286E+00 0.59025368E+00 0.56893086E+00 0.54795144E+00 0.52733115E+00
|
|
0.50708454E+00 0.48722491E+00 0.46776435E+00 0.44871375E+00 0.43008283E+00
|
|
0.41188016E+00 0.39411316E+00 0.37678818E+00 0.35991047E+00 0.34348426E+00
|
|
0.32751277E+00 0.31199822E+00 0.29694194E+00 0.28234431E+00 0.26820489E+00
|
|
0.25452238E+00 0.24129472E+00 0.22851910E+00 0.21619199E+00 0.20430920E+00
|
|
0.19286593E+00 0.18185677E+00 0.17127578E+00 0.16111650E+00 0.15137201E+00
|
|
0.14203496E+00 0.13309758E+00 0.12455178E+00 0.11638913E+00 0.10860089E+00
|
|
0.10117810E+00 0.94111568E-01 0.87391902E-01 0.81009559E-01 0.74954866E-01
|
|
0.69218046E-01 0.63789247E-01 0.58658569E-01 0.53816089E-01 0.49251879E-01
|
|
0.44956036E-01 0.40918698E-01 0.37130063E-01 0.33580412E-01 0.30260122E-01
|
|
0.27159685E-01 0.24269721E-01 0.21580993E-01 0.19084419E-01 0.16771086E-01
|
|
0.14632257E-01 0.12659382E-01 0.10844109E-01 0.91782891E-02 0.76539824E-02
|
|
0.62634663E-02 0.49992392E-02 0.38540244E-02 0.28207741E-02 0.18926712E-02
|
|
0.10631318E-02 0.32580603E-03 -0.32542151E-03 -0.89643167E-03 -0.13928716E-02
|
|
-0.18201558E-02 -0.21834682E-02 -0.24877641E-02 -0.27377728E-02 -0.29380012E-02
|
|
-0.30927365E-02 -0.32060506E-02 -0.32818042E-02 -0.33236508E-02 -0.33350418E-02
|
|
-0.33192314E-02 -0.32792816E-02 -0.32180674E-02 -0.31382825E-02 -0.30424449E-02
|
|
-0.29329025E-02 -0.28118388E-02 -0.26812791E-02 -0.25430963E-02 -0.23990164E-02
|
|
-0.22506254E-02 -0.20993743E-02 -0.19465856E-02 -0.17934591E-02 -0.16410776E-02
|
|
-0.14904131E-02 -0.13423319E-02 -0.11976008E-02 -0.10568922E-02 -0.92079010E-03
|
|
-0.78979473E-03 -0.66432828E-03 -0.54473975E-03 -0.43130991E-03 -0.32425613E-03
|
|
-0.22373704E-03 -0.12985697E-03 -0.42670368E-04 0.37814034E-04 0.11162919E-03
|
|
0.17884586E-03 0.23956888E-03 0.29393364E-03 0.34210267E-03 0.38426240E-03
|
|
0.42062015E-03 0.45140116E-03 0.47684586E-03 0.49720732E-03 0.51274875E-03
|
|
0.52374125E-03 0.53046168E-03 0.53319067E-03 0.53221073E-03 0.52780461E-03
|
|
0.52025369E-03 0.50983653E-03 0.49682760E-03 0.48149604E-03 0.46410462E-03
|
|
0.44490878E-03 0.42415580E-03 0.40208400E-03 0.37892217E-03 0.35488900E-03
|
|
0.33019259E-03 0.30503014E-03 0.27958764E-03 0.25403965E-03 0.22854917E-03
|
|
0.20326761E-03 0.17833471E-03 0.15387867E-03 0.13001621E-03 0.10685273E-03
|
|
0.84482557E-04 0.62989141E-04 0.42445365E-04 0.22913857E-04 0.44473354E-05
|
|
-0.12911013E-04 -0.29127138E-04 -0.44175711E-04 -0.58039688E-04 -0.70709867E-04
|
|
-0.82184428E-04 -0.92468472E-04 -0.10157355E-03 -0.10951719E-03 -0.11632242E-03
|
|
-0.12201733E-03 -0.12663455E-03 -0.13021085E-03 -0.13278664E-03 -0.13440557E-03
|
|
-0.13511406E-03 -0.13496091E-03 -0.13399689E-03 -0.13227434E-03 -0.12984678E-03
|
|
-0.12676862E-03 -0.12309473E-03 -0.11888016E-03 -0.11417986E-03 -0.10904834E-03
|
|
-0.10353943E-03 -0.97706046E-04 -0.91599922E-04 -0.85271433E-04 -0.78769388E-04
|
|
-0.72140859E-04 -0.65431030E-04 -0.58683057E-04 -0.51937953E-04 -0.45234488E-04
|
|
-0.38609101E-04 -0.32095839E-04 -0.25726300E-04 -0.19529601E-04 -0.13532356E-04
|
|
-0.77586644E-05 -0.22301228E-05 0.30341616E-05 0.80175393E-05 0.12705778E-04
|
|
0.17087013E-04 0.21151686E-04 0.24892474E-04 0.28304219E-04 0.31383839E-04
|
|
0.34130238E-04 0.36544215E-04 0.38628360E-04 0.40386951E-04 0.41825847E-04
|
|
0.42952377E-04 0.43775229E-04 0.44304336E-04 0.44550761E-04 0.44526584E-04
|
|
0.44244787E-04 0.43719145E-04 0.42964107E-04 0.41994696E-04 0.40826393E-04
|
|
0.39475041E-04 0.37956738E-04 0.36287741E-04 0.34484374E-04 0.32562938E-04
|
|
0.30539623E-04 0.28430432E-04 0.26251102E-04 0.24017031E-04 0.21743217E-04
|
|
0.19444195E-04 0.17133979E-04 0.14826015E-04 0.12533132E-04 0.10267507E-04
|
|
0.80406233E-05 0.58632474E-05 0.37453996E-05 0.16963361E-05 -0.27546654E-06
|
|
-0.21623221E-05 -0.39573401E-05 -0.56544279E-05 -0.72482880E-05 -0.87344111E-05
|
|
-0.10109067E-04 -0.11369288E-04 -0.12512857E-04 -0.13538281E-04 -0.14444772E-04
|
|
-0.15232222E-04 -0.15901170E-04 -0.16452779E-04 -0.16888796E-04 -0.17211525E-04
|
|
-0.17423788E-04 -0.17528888E-04 -0.17530575E-04 -0.17433006E-04 -0.17240705E-04
|
|
-0.16958526E-04 -0.16591614E-04 -0.16145365E-04 -0.15625388E-04 -0.15037465E-04
|
|
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|
|
-0.10419709E-04 -0.95251395E-05 -0.86108842E-05 -0.76827363E-05 -0.67463402E-05
|
|
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|
|
-0.12464639E-05 -0.39332551E-06 0.43074138E-06 0.12222846E-05 0.19781558E-05
|
|
0.26955159E-05 0.33718382E-05 0.40049103E-05 0.45928341E-05 0.51340238E-05
|
|
0.56272033E-05 0.60714013E-05 0.64659450E-05 0.68104532E-05 0.71048273E-05
|
|
0.73492418E-05 0.75441336E-05 0.76901898E-05 0.77883357E-05 0.78397209E-05
|
|
0.78457055E-05 0.78078454E-05 0.77278770E-05 0.76077020E-05 0.74493714E-05
|
|
0.72550692E-05 0.70270966E-05 0.67678558E-05 0.64798335E-05 0.61655853E-05
|
|
0.58277194E-05 0.54688815E-05 0.50917393E-05 0.46989677E-05 0.42932348E-05
|
|
0.38771877E-05 0.34534394E-05 0.30245562E-05 0.25930460E-05 0.21613467E-05
|
|
0.17318160E-05 0.13067213E-05 0.88823142E-06 0.47840781E-06 0.79197654E-07
|
|
-0.30757274E-06 -0.68020353E-06 -0.10371261E-05 -0.13769072E-05 -0.16982516E-05
|
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|
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|
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|
|
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|
|
-0.33564547E-05 -0.32156945E-05 -0.30615046E-05 -0.28951255E-05 -0.27178251E-05
|
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|
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|
|
-0.41515965E-06 -0.20599423E-06 -0.17382607E-08 0.19664679E-06 0.38825882E-06
|
|
0.57225808E-06 0.74786978E-06 0.91438631E-06 0.10711690E-05 0.12176494E-05
|
|
0.13533304E-05 0.14777867E-05 0.15906649E-05 0.16916836E-05 0.17806325E-05
|
|
0.18573715E-05 0.19218298E-05 0.19740038E-05 0.20139556E-05 0.20418108E-05
|
|
0.20577557E-05 0.20620351E-05 0.20549490E-05 0.20368496E-05 0.20081381E-05
|
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0.19692610E-05 0.19207070E-05 0.18630023E-05 0.17967080E-05 0.17224152E-05
|
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0.16407415E-05 0.15523271E-05 0.14578305E-05 0.13579249E-05 0.12532941E-05
|
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0.11446283E-05 0.10326210E-05 0.91796449E-06 0.80134682E-06 0.68344800E-06
|
|
0.56493673E-06 0.44646714E-06 0.32867580E-06 0.21217876E-06 0.97568926E-07
|
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-0.14586505E-07 -0.12374831E-06 -0.22940737E-06 -0.33108652E-06 -0.42834228E-06
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|
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0.14038916E-06 0.19983896E-06 0.25680953E-06 0.31105393E-06 0.36234556E-06
|
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0.41047883E-06 0.45526982E-06 0.49655667E-06 0.53419994E-06 0.56808282E-06
|
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0.59811120E-06 0.62421367E-06 0.64634131E-06 0.66446748E-06 0.67858740E-06
|
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0.68871769E-06 0.69489577E-06 0.69717922E-06 0.69564495E-06 0.69038842E-06
|
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0.68152266E-06 0.66917728E-06 0.65349744E-06 0.63464268E-06 0.61278581E-06
|
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0.58811165E-06 0.56081580E-06 0.53110339E-06 0.49918773E-06 0.46528907E-06
|
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0.42963322E-06 0.39245028E-06 0.35397332E-06 0.31443707E-06 0.27407666E-06
|
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0.23312639E-06 0.19181849E-06 0.15038192E-06 0.10904131E-06 0.68015804E-07
|
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|
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|
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0.14495270E-06 0.16399016E-06 0.18176891E-06 0.19821897E-06 0.21327882E-06
|
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0.22689554E-06 0.23902491E-06 0.24963149E-06 0.25868861E-06 0.26617835E-06
|
|
0.27209146E-06 0.27642725E-06 0.27919338E-06 0.28040572E-06 0.28008808E-06
|
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0.27827189E-06 0.27499595E-06 0.27030604E-06 0.26425455E-06 0.25690009E-06
|
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0.24830704E-06 0.23854512E-06 0.22768890E-06 0.21581733E-06 0.20301322E-06
|
|
0.18936275E-06 0.17495493E-06 0.15988111E-06 0.14423440E-06 0.12810920E-06
|
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0.11160065E-06 0.94804121E-07 0.77814694E-07 0.60726686E-07 0.43633152E-07
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|
-0.88383336E-07 -0.89379493E-07 -0.89881584E-07 -0.89894778E-07 -0.89426757E-07
|
|
-0.88487633E-07 -0.87089858E-07 -0.85248122E-07 -0.82979235E-07 -0.80302010E-07
|
|
-0.77237131E-07 -0.73807013E-07 -0.70035656E-07 -0.65948494E-07 -0.61572240E-07
|
|
-0.56934721E-07 -0.52064718E-07 -0.46991793E-07 -0.41746130E-07 -0.36358355E-07
|
|
-0.30859374E-07 -0.25280206E-07 -0.19651814E-07 -0.14004941E-07 -0.83699571E-08
|
|
-0.27766993E-08 0.27456760E-08 0.81688364E-08 0.13465411E-07 0.18609120E-07
|
|
0.23574898E-07 0.28339005E-07 0.32879136E-07 0.37174511E-07 0.41205968E-07
|
|
0.44956036E-07 0.48409002E-07 0.51550967E-07 0.54369893E-07 0.56855640E-07
|
|
0.58999986E-07 0.60796646E-07 0.62241274E-07 0.63331460E-07 0.64066706E-07
|
|
0.64448409E-07 0.64479820E-07 0.64165999E-07 0.63513763E-07 0.62531625E-07
|
|
0.61229719E-07 0.59619727E-07 0.57714792E-07 0.55529427E-07 0.53079418E-07
|
|
0.50381722E-07 0.47454361E-07 0.44316309E-07 0.40987378E-07 0.37488103E-07
|
|
0.33839620E-07 0.30063548E-07 0.26181866E-07 0.22216791E-07 0.18190659E-07
|
|
0.14125803E-07 0.10044439E-07 0.59685435E-08 0.19197473E-08 -0.20807776E-08
|
|
-0.60124220E-08 -0.98552404E-08 -0.13590047E-07 -0.17198507E-07 -0.20663218E-07
|
|
-0.23967794E-07 -0.27096933E-07 -0.30036484E-07 -0.32773505E-07 -0.35296313E-07
|
|
-0.37594532E-07 -0.39659123E-07 -0.41482417E-07 -0.43058136E-07 -0.44381405E-07
|
|
-0.45448756E-07 -0.46258130E-07 -0.46808867E-07 -0.47101688E-07 -0.47138674E-07
|
|
-0.46923233E-07 -0.46460064E-07 -0.45755119E-07 -0.44815544E-07 -0.43649633E-07
|
|
-0.42266766E-07 -0.40677341E-07 -0.38892708E-07 -0.36925094E-07 -0.34787528E-07
|
|
-0.32493757E-07 -0.30058168E-07 -0.27495701E-07 -0.24821761E-07 -0.22052131E-07
|
|
-0.19202884E-07 -0.16290295E-07 -0.13330747E-07 -0.10340649E-07 -0.73363452E-08
|
|
-0.43340310E-08 -0.13496681E-08 0.16010957E-08 0.45030056E-08 0.73412748E-08
|
|
0.10101656E-07 0.12770511E-07 0.15334872E-07 0.17782503E-07 0.20101955E-07
|
|
0.22282613E-07 0.24314745E-07 0.26189537E-07 0.27899132E-07 0.29436654E-07
|
|
0.30796234E-07 0.31973027E-07 0.32963224E-07 0.33764057E-07 0.34373800E-07
|
|
0.34791767E-07 0.35018296E-07 0.35054740E-07 0.34903441E-07 0.34567707E-07
|
|
0.34051781E-07 0.33360807E-07 0.32500788E-07 0.31478547E-07 0.30301677E-07
|
|
0.28978491E-07 0.27517969E-07 0.25929702E-07 0.24223831E-07 0.22410989E-07
|
|
0.20502239E-07 0.18509003E-07 0.16443006E-07 0.14316202E-07 0.12140715E-07
|
|
0.99287657E-08 0.76926099E-08 0.54444718E-08 0.31964800E-08 0.96060428E-09
|
|
-0.12514057E-08 -0.34280794E-08 -0.55582830E-08 -0.76312734E-08 -0.96367507E-08
|
|
-0.11564906E-07 -0.13406469E-07 -0.15152747E-07 -0.16795667E-07 -0.18327807E-07
|
|
-0.19742430E-07 -0.21033508E-07 -0.22195748E-07 -0.23224608E-07 -0.24116312E-07
|
|
-0.24867863E-07 -0.25477043E-07 -0.25942420E-07 -0.26263344E-07 -0.26439941E-07
|
|
-0.26473100E-07 -0.26364462E-07 -0.26116400E-07 -0.25731997E-07 -0.25215021E-07
|
|
-0.24569897E-07 -0.23801674E-07 -0.22915993E-07 -0.21919045E-07 -0.20817537E-07
|
|
-0.19618645E-07 -0.18329973E-07 -0.16959508E-07 -0.15515569E-07 -0.14006763E-07
|
|
-0.12441934E-07 -0.10830113E-07 -0.91804685E-08 -0.75022550E-08 -0.58047649E-08
|
|
-0.40972774E-08 -0.23890097E-08 -0.68906934E-09 0.99359320E-09 0.26502295E-08
|
|
0.42723374E-08 0.58517027E-08 0.73804395E-08 0.88510274E-08 0.10256347E-07
|
|
0.11589714E-07 0.12844908E-07 0.14016197E-07 0.15098369E-07 0.16086746E-07
|
|
0.16977206E-07 0.17766199E-07 0.18450754E-07 0.19028494E-07 0.19497636E-07
|
|
0.19856997E-07 0.20105990E-07 0.20244623E-07 0.20273488E-07 0.20193756E-07
|
|
0.20007158E-07 0.19715974E-07 0.19323010E-07 0.18831581E-07 0.18245485E-07
|
|
0.17568975E-07 0.16806738E-07 0.15963855E-07 0.15045779E-07 0.14058296E-07
|
|
0.13007492E-07 0.11899715E-07 0.10741544E-07 0.95397439E-08 0.83012334E-08
|
|
0.70330435E-08 0.57422798E-08 0.44360837E-08 0.31215944E-08 0.18059108E-08
|
|
0.49605472E-09 -0.80106587E-09 -0.20786918E-08 -0.33302468E-08 -0.45493703E-08
|
|
-0.57299487E-08 -0.68661447E-08 -0.79524249E-08 -0.89835861E-08 -0.99547783E-08
|
|
-0.10861527E-07 -0.11699752E-07 -0.12465785E-07 -0.13156383E-07 -0.13768742E-07
|
|
-0.14300507E-07 -0.14749778E-07 -0.15115115E-07 -0.15395541E-07 -0.15590540E-07
|
|
-0.15700059E-07 -0.15724497E-07 -0.15664702E-07 -0.15521960E-07 -0.15297982E-07
|
|
-0.14994891E-07 -0.14615208E-07 -0.14161829E-07 -0.13638013E-07 -0.13047352E-07
|
|
kinetic energy density (partial)
|
|
0.10782161E+03 0.10778291E+03 0.10766689E+03 0.10747379E+03 0.10720405E+03
|
|
0.10685823E+03 0.10643710E+03 0.10594155E+03 0.10537265E+03 0.10473162E+03
|
|
0.10401981E+03 0.10323875E+03 0.10239006E+03 0.10147553E+03 0.10049706E+03
|
|
0.99456662E+02 0.98356469E+02 0.97198712E+02 0.95985717E+02 0.94719900E+02
|
|
0.93403753E+02 0.92039839E+02 0.90630782E+02 0.89179262E+02 0.87688001E+02
|
|
0.86159758E+02 0.84597319E+02 0.83003488E+02 0.81381081E+02 0.79732916E+02
|
|
0.78061806E+02 0.76370548E+02 0.74661921E+02 0.72938674E+02 0.71203523E+02
|
|
0.69459139E+02 0.67708148E+02 0.65953120E+02 0.64196569E+02 0.62440939E+02
|
|
0.60688610E+02 0.58941885E+02 0.57202991E+02 0.55474072E+02 0.53757190E+02
|
|
0.52054318E+02 0.50367339E+02 0.48698047E+02 0.47048140E+02 0.45419224E+02
|
|
0.43812808E+02 0.42230306E+02 0.40673036E+02 0.39142221E+02 0.37638986E+02
|
|
0.36164364E+02 0.34719293E+02 0.33304619E+02 0.31921098E+02 0.30569394E+02
|
|
0.29250087E+02 0.27963670E+02 0.26710553E+02 0.25491067E+02 0.24305462E+02
|
|
0.23153918E+02 0.22036537E+02 0.20953356E+02 0.19904342E+02 0.18889402E+02
|
|
0.17908380E+02 0.16961063E+02 0.16047186E+02 0.15166429E+02 0.14318429E+02
|
|
0.13502773E+02 0.12719012E+02 0.11966653E+02 0.11245171E+02 0.10554007E+02
|
|
0.98925730E+01 0.92602526E+01 0.86564067E+01 0.80803744E+01 0.75314761E+01
|
|
0.70090159E+01 0.65122840E+01 0.60405592E+01 0.55931114E+01 0.51692032E+01
|
|
0.47680923E+01 0.43890336E+01 0.40312807E+01 0.36940882E+01 0.33767128E+01
|
|
0.30784154E+01 0.27984620E+01 0.25361259E+01 0.22906881E+01 0.20614391E+01
|
|
0.18476798E+01 0.16487227E+01 0.14638923E+01 0.12925267E+01 0.11339777E+01
|
|
0.98761195E+00 0.85281126E+00 0.72897323E+00 0.61551174E+00 0.51185730E+00
|
|
0.41745735E+00 0.33177658E+00 0.25429708E+00 0.18451852E+00 0.12195819E+00
|
|
0.66151097E-01 0.16649898E-01 -0.26975111E-01 -0.65136115E-01 -0.98227916E-01
|
|
-0.12662810E+00 -0.15069725E+00 -0.17077917E+00 -0.18720120E+00 -0.20027445E+00
|
|
-0.21029414E+00 -0.21753997E+00 -0.22227644E+00 -0.22475324E+00 -0.22520564E+00
|
|
-0.22385490E+00 -0.22090868E+00 -0.21656146E+00 -0.21099500E+00 -0.20437873E+00
|
|
-0.19687023E+00 -0.18861567E+00 -0.17975024E+00 -0.17039860E+00 -0.16067535E+00
|
|
-0.15068546E+00 -0.14052468E+00 -0.13028003E+00 -0.12003017E+00 -0.10984589E+00
|
|
-0.99790467E-01 -0.89920110E-01 -0.80284349E-01 -0.70926428E-01 -0.61883691E-01
|
|
-0.53187948E-01 -0.44865844E-01 -0.36939207E-01 -0.29425391E-01 -0.22337602E-01
|
|
-0.15685218E-01 -0.94740966E-02 -0.37068668E-02 0.16167868E-02 0.64998532E-02
|
|
0.10947737E-01 0.14968009E-01 0.18570175E-01 0.21765447E-01 0.24566536E-01
|
|
0.26987448E-01 0.29043296E-01 0.30750122E-01 0.32124730E-01 0.33184526E-01
|
|
0.33947378E-01 0.34431471E-01 0.34655191E-01 0.34636998E-01 0.34395328E-01
|
|
0.33948486E-01 0.33314563E-01 0.32511350E-01 0.31556266E-01 0.30466296E-01
|
|
0.29257924E-01 0.27947092E-01 0.26549149E-01 0.25078812E-01 0.23550140E-01
|
|
0.21976502E-01 0.20370560E-01 0.18744248E-01 0.17108768E-01 0.15474578E-01
|
|
0.13851392E-01 0.12248180E-01 0.10673176E-01 0.91338822E-02 0.76370834E-02
|
|
0.61888604E-02 0.47946064E-02 0.34590457E-02 0.21862549E-02 0.97968543E-03
|
|
-0.15781270E-03 -0.12239650E-02 -0.22170461E-02 -0.31358524E-02 -0.39796738E-02
|
|
-0.47482648E-02 -0.54418156E-02 -0.60609228E-02 -0.66065596E-02 -0.70800467E-02
|
|
-0.74830232E-02 -0.78174175E-02 -0.80854192E-02 -0.82894508E-02 -0.84321406E-02
|
|
-0.85162961E-02 -0.85448785E-02 -0.85209771E-02 -0.84477857E-02 -0.83285798E-02
|
|
-0.81666937E-02 -0.79655005E-02 -0.77283913E-02 -0.74587570E-02 -0.71599704E-02
|
|
-0.68353696E-02 -0.64882427E-02 -0.61218136E-02 -0.57392287E-02 -0.53435452E-02
|
|
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|
|
-0.28518401E-02 -0.24405775E-02 -0.20363922E-02 -0.16411806E-02 -0.12566890E-02
|
|
-0.88451260E-03 -0.52609545E-03 -0.18273115E-03 0.14443589E-03 0.45440839E-03
|
|
0.74633355E-03 0.10194999E-02 0.12733336E-02 0.15073940E-02 0.17213693E-02
|
|
0.19150714E-02 0.20884304E-02 0.22414891E-02 0.23743969E-02 0.24874036E-02
|
|
0.25808534E-02 0.26551777E-02 0.27108895E-02 0.27485756E-02 0.27688908E-02
|
|
0.27725509E-02 0.27603258E-02 0.27330333E-02 0.26915321E-02 0.26367161E-02
|
|
0.25695073E-02 0.24908503E-02 0.24017061E-02 0.23030467E-02 0.21958490E-02
|
|
0.20810902E-02 0.19597424E-02 0.18327680E-02 0.17011150E-02 0.15657132E-02
|
|
0.14274699E-02 0.12872664E-02 0.11459547E-02 0.10043545E-02 0.86325041E-03
|
|
0.72338939E-03 0.58547885E-03 0.45018466E-03 0.31812957E-03 0.18989200E-03
|
|
0.66004968E-04 -0.53044610E-04 -0.16681640E-03 -0.27491688E-03 -0.37699934E-03
|
|
-0.47276359E-03 -0.56195556E-03 -0.64436657E-03 -0.71983249E-03 -0.78823267E-03
|
|
-0.84948877E-03 -0.90356328E-03 -0.95045811E-03 -0.99021285E-03 -0.10229031E-02
|
|
-0.10486383E-02 -0.10675604E-02 -0.10798410E-02 -0.10856798E-02 -0.10853024E-02
|
|
-0.10789579E-02 -0.10669167E-02 -0.10494683E-02 -0.10269193E-02 -0.99959067E-03
|
|
-0.96781590E-03 -0.93193869E-03 -0.89231079E-03 -0.84928990E-03 -0.80323757E-03
|
|
-0.75451726E-03 -0.70349237E-03 -0.65052440E-03 -0.59597117E-03 -0.54018516E-03
|
|
-0.48351187E-03 -0.42628837E-03 -0.36884187E-03 -0.31148842E-03 -0.25453174E-03
|
|
-0.19826213E-03 -0.14295548E-03 -0.88872378E-04 -0.36257412E-04 0.14661541E-04
|
|
0.63673839E-04 0.11058652E-03 0.15522463E-03 0.19743146E-03 0.23706871E-03
|
|
0.27401648E-03 0.30817324E-03 0.33945568E-03 0.36779850E-03 0.39315407E-03
|
|
0.41549206E-03 0.43479898E-03 0.45107763E-03 0.46434655E-03 0.47463934E-03
|
|
0.48200396E-03 0.48650200E-03 0.48820789E-03 0.48720806E-03 0.48360008E-03
|
|
0.47749181E-03 0.46900045E-03 0.45825166E-03 0.44537861E-03 0.43052105E-03
|
|
0.41382437E-03 0.39543865E-03 0.37551778E-03 0.35421851E-03 0.33169954E-03
|
|
0.30812070E-03 0.28364203E-03 0.25842301E-03 0.23262173E-03 0.20639413E-03
|
|
0.17989329E-03 0.15326873E-03 0.12666577E-03 0.10022490E-03 0.74081251E-04
|
|
0.48364055E-04 0.23196182E-04 -0.13062848E-05 -0.25034428E-04 -0.47886822E-04
|
|
-0.69769814E-04 -0.90597757E-04 -0.11029320E-03 -0.12878701E-03 -0.14601848E-03
|
|
-0.16193538E-03 -0.17649395E-03 -0.18965885E-03 -0.20140311E-03 -0.21170796E-03
|
|
-0.22056273E-03 -0.22796464E-03 -0.23391853E-03 -0.23843665E-03 -0.24153837E-03
|
|
-0.24324983E-03 -0.24360364E-03 -0.24263849E-03 -0.24039878E-03 -0.23693422E-03
|
|
-0.23229942E-03 -0.22655347E-03 -0.21975949E-03 -0.21198418E-03 -0.20329741E-03
|
|
-0.19377172E-03 -0.18348191E-03 -0.17250458E-03 -0.16091765E-03 -0.14879999E-03
|
|
-0.13623093E-03 -0.12328986E-03 -0.11005582E-03 -0.96607109E-04 -0.83020915E-04
|
|
-0.69372922E-04 -0.55736989E-04 -0.42184813E-04 -0.28785627E-04 -0.15605913E-04
|
|
-0.27091378E-05 0.98444860E-05 0.21998218E-04 0.33698984E-04 0.44897546E-04
|
|
0.55548649E-04 0.65611141E-04 0.75048069E-04 0.83826760E-04 0.91918861E-04
|
|
0.99300374E-04 0.10595165E-03 0.11185740E-03 0.11700659E-03 0.12139247E-03
|
|
0.12501243E-03 0.12786790E-03 0.12996428E-03 0.13131076E-03 0.13192021E-03
|
|
0.13180898E-03 0.13099673E-03 0.12950627E-03 0.12736333E-03 0.12459635E-03
|
|
0.12123629E-03 0.11731637E-03 0.11287186E-03 0.10793985E-03 0.10255900E-03
|
|
0.96769291E-04 0.90611814E-04 0.84128506E-04 0.77361921E-04 0.70354995E-04
|
|
0.63150815E-04 0.55792393E-04 0.48322447E-04 0.40783189E-04 0.33216121E-04
|
|
0.25661837E-04 0.18159842E-04 0.10748370E-04 0.34642249E-05 -0.36573768E-05
|
|
-0.10582946E-04 -0.17280850E-04 -0.23721430E-04 -0.29877104E-04 -0.35722457E-04
|
|
-0.41234321E-04 -0.46391833E-04 -0.51176495E-04 -0.55572199E-04 -0.59565264E-04
|
|
-0.63144437E-04 -0.66300900E-04 -0.69028248E-04 -0.71322471E-04 -0.73181913E-04
|
|
-0.74607223E-04 -0.75601300E-04 -0.76169218E-04 -0.76318154E-04 -0.76057296E-04
|
|
-0.75397751E-04 -0.74352441E-04 -0.72935991E-04 -0.71164617E-04 -0.69056002E-04
|
|
-0.66629172E-04 -0.63904365E-04 -0.60902899E-04 -0.57647037E-04 -0.54159849E-04
|
|
-0.50465073E-04 -0.46586983E-04 -0.42550243E-04 -0.38379777E-04 -0.34100630E-04
|
|
-0.29737839E-04 -0.25316305E-04 -0.20860662E-04 -0.16395161E-04 -0.11943553E-04
|
|
-0.75289739E-05 -0.31738438E-05 0.11002355E-05 0.52725727E-05 0.93234736E-05
|
|
0.13234320E-04 0.16987643E-04 0.20567184E-04 0.23957958E-04 0.27146297E-04
|
|
0.30119892E-04 0.32867831E-04 0.35380617E-04 0.37650195E-04 0.39669952E-04
|
|
0.41434728E-04 0.42940805E-04 0.44185900E-04 0.45169138E-04 0.45891033E-04
|
|
0.46353452E-04 0.46559575E-04 0.46513854E-04 0.46221957E-04 0.45690717E-04
|
|
0.44928070E-04 0.43942989E-04 0.42745417E-04 0.41346195E-04 0.39756987E-04
|
|
0.37990198E-04 0.36058900E-04 0.33976746E-04 0.31757891E-04 0.29416901E-04
|
|
0.26968677E-04 0.24428367E-04 0.21811282E-04 0.19132813E-04 0.16408353E-04
|
|
0.13653211E-04 0.10882543E-04 0.81112667E-05 0.53539984E-05 0.26249773E-05
|
|
-0.61998107E-07 -0.26936329E-05 -0.52571941E-05 -0.77405654E-05 -0.10132298E-04
|
|
-0.12421653E-04 -0.14598650E-04 -0.16654094E-04 -0.18579615E-04 -0.20367690E-04
|
|
-0.22011668E-04 -0.23505783E-04 -0.24845170E-04 -0.26025872E-04 -0.27044839E-04
|
|
-0.27899930E-04 -0.28589900E-04 -0.29114397E-04 -0.29473938E-04 -0.29669895E-04
|
|
-0.29704466E-04 -0.29580651E-04 -0.29302221E-04 -0.28873680E-04 -0.28300229E-04
|
|
-0.27587725E-04 -0.26742640E-04 -0.25772011E-04 -0.24683396E-04 -0.23484824E-04
|
|
-0.22184742E-04 -0.20791968E-04 -0.19315631E-04 -0.17765123E-04 -0.16150045E-04
|
|
-0.14480148E-04 -0.12765287E-04 -0.11015361E-04 -0.92402643E-05 -0.74498349E-05
|
|
-0.56538037E-05 -0.38617459E-05 -0.20830350E-05 -0.32679681E-06 0.13981324E-05
|
|
0.30832468E-05 0.47204092E-05 0.63018861E-05 0.78203804E-05 0.92690615E-05
|
|
0.10641592E-04 0.11932150E-04 0.13135454E-04 0.14246776E-04 0.15261955E-04
|
|
0.16177416E-04 0.16990167E-04 0.17697813E-04 0.18298551E-04 0.18791173E-04
|
|
0.19175059E-04 0.19450171E-04 0.19617040E-04 0.19676756E-04 0.19630950E-04
|
|
0.19481777E-04 0.19231894E-04 0.18884438E-04 0.18443002E-04 0.17911606E-04
|
|
0.17294669E-04 0.16596979E-04 0.15823664E-04 0.14980152E-04 0.14072148E-04
|
|
0.13105589E-04 0.12086615E-04 0.11021532E-04 0.99167767E-05 0.87788787E-05
|
|
0.76144269E-05 0.64300332E-05 0.52322978E-05 0.40277749E-05 0.28229396E-05
|
|
0.16241551E-05 0.43764197E-06 -0.73055221E-06 -0.18745811E-05 -0.29888268E-05
|
|
-0.40679251E-05 -0.51067889E-05 -0.61006303E-05 -0.70449801E-05 -0.79357059E-05
|
|
-0.87690277E-05 -0.95415315E-05 -0.10250181E-04 -0.10892327E-04 -0.11465715E-04
|
|
-0.11968489E-04 -0.12399195E-04 -0.12756784E-04 -0.13040606E-04 -0.13250411E-04
|
|
-0.13386342E-04 -0.13448925E-04 -0.13439065E-04 -0.13358031E-04 -0.13207444E-04
|
|
-0.12989265E-04 -0.12705775E-04 -0.12359560E-04 -0.11953493E-04 -0.11490715E-04
|
|
-0.10974610E-04 -0.10408788E-04 -0.97970592E-05 -0.91434122E-05 -0.84519903E-05
|
|
-0.77270671E-05 -0.69730216E-05 -0.61943141E-05 -0.53954615E-05 -0.45810125E-05
|
|
-0.37555235E-05 -0.29235346E-05 -0.20895463E-05 -0.12579964E-05 -0.43323773E-06
|
|
0.38048274E-06 0.11790449E-05 0.19584748E-05 0.27149630E-05 0.34448821E-05
|
|
0.41448025E-05 0.48115071E-05 0.54420054E-05 0.60335445E-05 0.65836206E-05
|
|
0.70899876E-05 0.75506650E-05 0.79639440E-05 0.83283920E-05 0.86428560E-05
|
|
0.89064639E-05 0.91186250E-05 0.92790282E-05 0.93876397E-05 0.94446985E-05
|
|
0.94507111E-05 0.94064445E-05 0.93129182E-05 0.91713948E-05 0.89833700E-05
|
|
0.87505606E-05 0.84748924E-05 0.81584870E-05 0.78036472E-05 0.74128428E-05
|
|
0.69886943E-05 0.65339577E-05 0.60515074E-05 0.55443194E-05 0.50154544E-05
|
|
0.44680402E-05 0.39052547E-05 0.33303080E-05 0.27464252E-05 0.21568295E-05
|
|
0.15647254E-05 0.97328171E-06 0.38561597E-06 -0.19522135E-06 -0.76626176E-06
|
|
-0.13246331E-05 -0.18675730E-05 -0.23924421E-05 -0.28967355E-05 -0.33780943E-05
|
|
-0.38343157E-05 -0.42633619E-05 -0.46633689E-05 -0.50326533E-05 -0.53697182E-05
|
|
-0.56732592E-05 -0.59421671E-05 -0.61755322E-05 -0.63726449E-05 -0.65329973E-05
|
|
-0.66562827E-05 -0.67423940E-05 -0.67914214E-05 -0.68036495E-05 -0.67795523E-05
|
|
-0.67197884E-05 -0.66251947E-05 -0.64967793E-05 -0.63357140E-05 -0.61433256E-05
|
|
-0.59210866E-05 -0.56706056E-05 -0.53936167E-05 -0.50919686E-05 -0.47676134E-05
|
|
-0.44225948E-05 -0.40590358E-05 -0.36791269E-05 -0.32851132E-05 -0.28792821E-05
|
|
-0.24639505E-05 -0.20414525E-05 -0.16141266E-05 -0.11843033E-05 -0.75429347E-06
|
|
-0.32637589E-06 0.97213847E-07 0.51429462E-06 0.92275047E-06 0.13205407E-05
|
|
0.17057098E-05 0.20763962E-05 0.24308407E-05 0.27673947E-05 0.30845269E-05
|
|
0.33808301E-05 0.36550262E-05 0.39059718E-05 0.41326622E-05 0.43342343E-05
|
|
0.45099696E-05 0.46592960E-05 0.47817886E-05 0.48771698E-05 0.49453091E-05
|
|
0.49862212E-05 0.50000647E-05 0.49871384E-05 0.49478786E-05 0.48828544E-05
|
|
0.47927632E-05 0.46784249E-05 0.45407764E-05 0.43808648E-05 0.41998404E-05
|
|
0.39989493E-05 0.37795255E-05 0.35429829E-05 0.32908063E-05 0.30245434E-05
|
|
0.27457950E-05 0.24562062E-05 0.21574575E-05 0.18512549E-05 0.15393210E-05
|
|
0.12233853E-05 0.90517561E-06 0.58640839E-06 0.26878024E-06 -0.46040924E-07
|
|
-0.35642420E-06 -0.66078383E-06 -0.95758691E-06 -0.12453608E-05 -0.15227000E-05
|
|
-0.17882728E-05 -0.20408272E-05 -0.22791964E-05 -0.25023040E-05 -0.27091683E-05
|
|
-0.28989063E-05 -0.30707371E-05 -0.32239846E-05 -0.33580798E-05 -0.34725622E-05
|
|
-0.35670810E-05 -0.36413955E-05 -0.36953747E-05 -0.37289969E-05 -0.37423481E-05
|
|
-0.37356206E-05 -0.37091100E-05 -0.36632128E-05 -0.35984227E-05 -0.35153269E-05
|
|
-0.34146020E-05 -0.32970087E-05 -0.31633873E-05 -0.30146522E-05 -0.28517856E-05
|
|
-0.26758320E-05 -0.24878919E-05 -0.22891149E-05 -0.20806932E-05 -0.18638551E-05
|
|
-0.16398574E-05 -0.14099792E-05 -0.11755141E-05 -0.93776386E-06 -0.69803101E-06
|
|
-0.45761215E-06 -0.21779114E-06 0.20167463E-07 0.25502487E-06 0.48557426E-06
|
|
0.71064671E-06 0.92911694E-06 0.11399086E-05 0.13419995E-05 0.15344262E-05
|
|
0.17162883E-05 0.18867525E-05 0.20450562E-05 0.21905107E-05 0.23225035E-05
|
|
0.24405013E-05 0.25440510E-05 0.26327818E-05 0.27064059E-05 0.27647189E-05
|
|
0.28075997E-05 0.28350106E-05 0.28469963E-05 0.28436823E-05 0.28252735E-05
|
|
0.27920525E-05 0.27443766E-05 0.26826751E-05 0.26074465E-05 0.25192548E-05
|
|
0.24187257E-05 0.23065426E-05 0.21834423E-05 0.20502105E-05 0.19076768E-05
|
|
0.17567104E-05 0.15982143E-05 0.14331206E-05 0.12623853E-05 0.10869825E-05
|
|
0.90789930E-06 0.72613070E-06 0.54267384E-06 0.35852288E-06 0.17466380E-06
|
|
-0.79307268E-08 -0.18830631E-06 -0.36553168E-06 -0.53870330E-06 -0.70694982E-06
|
|
-0.86943633E-06 -0.10253683E-05 -0.11739952E-05 -0.13146143E-05 -0.14465733E-05
|
|
-0.15692736E-05 -0.16821726E-05 -0.17847861E-05 -0.18766899E-05 -0.19575217E-05
|
|
-0.20269820E-05 -0.20848349E-05 -0.21309088E-05 -0.21650967E-05 -0.21873557E-05
|
|
-0.21977063E-05 -0.21962323E-05 -0.21830789E-05 -0.21584516E-05 -0.21226142E-05
|
|
-0.20758868E-05 -0.20186438E-05 -0.19513106E-05 -0.18743615E-05 -0.17883160E-05
|
|
-0.16937360E-05 -0.15912221E-05 -0.14814100E-05 -0.13649669E-05 -0.12425875E-05
|
|
-0.11149898E-05 -0.98291160E-06 -0.84710569E-06 -0.70833622E-06 -0.56737431E-06
|
|
-0.42499392E-06 -0.28196774E-06 -0.13906314E-06 0.29618973E-08 0.14336259E-06
|
|
0.28141119E-06 0.41640066E-06 0.54764814E-06 0.67449829E-06 0.79632647E-06
|
|
0.91254168E-06 0.10225893E-05 0.11259537E-05 0.12221603E-05 0.13107780E-05
|
|
0.13914206E-05 0.14637484E-05 0.15274699E-05 0.15823422E-05 0.16281722E-05
|
|
0.16648166E-05 0.16921829E-05 0.17102284E-05 0.17189604E-05 0.17184356E-05
|
|
0.17087592E-05 0.16900836E-05 0.16626073E-05 0.16265736E-05 0.15822680E-05
|
|
0.15300170E-05 0.14701858E-05 0.14031756E-05 0.13294213E-05 0.12493889E-05
|
|
0.11635726E-05 0.10724918E-05 0.97668836E-06 0.87672306E-06 0.77317281E-06
|
|
0.66662723E-06 0.55768544E-06 0.44695278E-06 0.33503753E-06 0.22254767E-06
|
|
0.11008768E-06 -0.17446826E-08 -0.11236140E-06 -0.22118724E-06 -0.32766268E-06
|
|
-0.43124666E-06 -0.53141928E-06 -0.62768433E-06 -0.71957162E-06 -0.80663925E-06
|
|
-0.88847562E-06 -0.96470126E-06 -0.10349706E-05 -0.10989732E-05 -0.11564354E-05
|
|
-0.12071209E-05 -0.12508323E-05 -0.12874108E-05 -0.13167376E-05 -0.13387332E-05
|
|
-0.13533583E-05 -0.13606129E-05 -0.13605362E-05 -0.13532058E-05 -0.13387372E-05
|
|
atomic pseudo charge-density
|
|
0.11000000E+02 0.10988027E+02 0.10952333E+02 0.10893582E+02 0.10812844E+02
|
|
0.10711541E+02 0.10591378E+02 0.10454271E+02 0.10302262E+02 0.10137449E+02
|
|
0.99619110E+01 0.97776502E+01 0.95865458E+01 0.93903183E+01 0.91905080E+01
|
|
0.89884641E+01 0.87853434E+01 0.85821170E+01 0.83795820E+01 0.81783773E+01
|
|
0.79790021E+01 0.77818340E+01 0.75871483E+01 0.73951354E+01 0.72059171E+01
|
|
0.70195614E+01 0.68360948E+01 0.66555134E+01 0.64777919E+01 0.63028909E+01
|
|
0.61307629E+01 0.59613569E+01 0.57946219E+01 0.56305096E+01 0.54689761E+01
|
|
0.53099831E+01 0.51534985E+01 0.49994967E+01 0.48479589E+01 0.46988722E+01
|
|
0.45522295E+01 0.44080291E+01 0.42662737E+01 0.41269700E+01 0.39901276E+01
|
|
0.38557589E+01 0.37238779E+01 0.35944997E+01 0.34676402E+01 0.33433150E+01
|
|
0.32215393E+01 0.31023275E+01 0.29856924E+01 0.28716453E+01 0.27601954E+01
|
|
0.26513500E+01 0.25451136E+01 0.24414885E+01 0.23404742E+01 0.22420678E+01
|
|
0.21462633E+01 0.20530522E+01 0.19624233E+01 0.18743627E+01 0.17888539E+01
|
|
0.17058780E+01 0.16254135E+01 0.15474368E+01 0.14719218E+01 0.13988407E+01
|
|
0.13281633E+01 0.12598579E+01 0.11938909E+01 0.11302272E+01 0.10688303E+01
|
|
0.10096620E+01 0.95268338E+00 0.89785406E+00 0.84513282E+00 0.79447754E+00
|
|
0.74584533E+00 0.69919265E+00 0.65447539E+00 0.61164901E+00 0.57066854E+00
|
|
0.53148877E+00 0.49406426E+00 0.45834947E+00 0.42429879E+00 0.39186662E+00
|
|
0.36100745E+00 0.33167593E+00 0.30382690E+00 0.27741543E+00 0.25239694E+00
|
|
0.22872718E+00 0.20636230E+00 0.18525887E+00 0.16537397E+00 0.14666516E+00
|
|
0.12909054E+00 0.11260882E+00 0.97179257E-01 0.82761766E-01 0.69316897E-01
|
|
0.56805866E-01 0.45190577E-01 0.34433638E-01 0.24498374E-01 0.15348844E-01
|
|
0.69498488E-02 -0.73305153E-03 -0.77335335E-02 -0.14084499E-01 -0.19818071E-01
|
|
-0.24965582E-01 -0.29557576E-01 -0.33623799E-01 -0.37193198E-01 -0.40293919E-01
|
|
-0.42953307E-01 -0.45197900E-01 -0.47053438E-01 -0.48544856E-01 -0.49696291E-01
|
|
-0.50531082E-01 -0.51071774E-01 -0.51340123E-01 -0.51357097E-01 -0.51142885E-01
|
|
-0.50716902E-01 -0.50097794E-01 -0.49303447E-01 -0.48350990E-01 -0.47256812E-01
|
|
-0.46036560E-01 -0.44705157E-01 -0.43276808E-01 -0.41765011E-01 -0.40182566E-01
|
|
-0.38541592E-01 -0.36853531E-01 -0.35129168E-01 -0.33378640E-01 -0.31611448E-01
|
|
-0.29836476E-01 -0.28061999E-01 -0.26295704E-01 -0.24544698E-01 -0.22815532E-01
|
|
-0.21114208E-01 -0.19446201E-01 -0.17816474E-01 -0.16229493E-01 -0.14689247E-01
|
|
-0.13199262E-01 -0.11762622E-01 -0.10381982E-01 -0.90595899E-02 -0.77973018E-02
|
|
-0.65966010E-02 -0.54586158E-02 -0.43841369E-02 -0.33736360E-02 -0.24272835E-02
|
|
-0.15449659E-02 -0.72630426E-03 0.29329007E-04 0.72279223E-03 0.13551576E-02
|
|
0.19276940E-02 0.24418505E-02 0.28992402E-02 0.33016237E-02 0.36508937E-02
|
|
0.39490598E-02 0.41982333E-02 0.44006129E-02 0.45584707E-02 0.46741387E-02
|
|
0.47499954E-02 0.47884537E-02 0.47919486E-02 0.47629256E-02 0.47038300E-02
|
|
0.46170966E-02 0.45051395E-02 0.43703432E-02 0.42150539E-02 0.40415712E-02
|
|
0.38521412E-02 0.36489489E-02 0.34341125E-02 0.32096775E-02 0.29776113E-02
|
|
0.27397993E-02 0.24980402E-02 0.22540432E-02 0.20094246E-02 0.17657059E-02
|
|
0.15243116E-02 0.12865681E-02 0.10537028E-02 0.82684359E-03 0.60701922E-03
|
|
0.39515947E-03 0.19209627E-03 -0.14351079E-05 -0.18479435E-03 -0.35743413E-03
|
|
-0.51889778E-03 -0.66881666E-03 -0.80690733E-03 -0.93296837E-03 -0.10468771E-02
|
|
-0.11485858E-02 -0.12381184E-02 -0.13155663E-02 -0.13810843E-02 -0.14348868E-02
|
|
-0.14772432E-02 -0.15084742E-02 -0.15289469E-02 -0.15390709E-02 -0.15392938E-02
|
|
-0.15300971E-02 -0.15119917E-02 -0.14855139E-02 -0.14512213E-02 -0.14096885E-02
|
|
-0.13615037E-02 -0.13072643E-02 -0.12475736E-02 -0.11830372E-02 -0.11142596E-02
|
|
-0.10418410E-02 -0.96637425E-03 -0.88844191E-03 -0.80861370E-03 -0.72744391E-03
|
|
-0.64546911E-03 -0.56320610E-03 -0.48114990E-03 -0.39977215E-03 -0.31951948E-03
|
|
-0.24081230E-03 -0.16404359E-03 -0.89578023E-04 -0.17751210E-04 0.51130870E-04
|
|
0.11679224E-03 0.17898711E-03 0.23749997E-03 0.29214538E-03 0.34276778E-03
|
|
0.38924100E-03 0.43146773E-03 0.46937885E-03 0.50293256E-03 0.53211353E-03
|
|
0.55693182E-03 0.57742180E-03 0.59364094E-03 0.60566853E-03 0.61360438E-03
|
|
0.61756736E-03 0.61769407E-03 0.61413725E-03 0.60706439E-03 0.59665614E-03
|
|
0.58310481E-03 0.56661287E-03 0.54739138E-03 0.52565852E-03 0.50163810E-03
|
|
0.47555810E-03 0.44764924E-03 0.41814362E-03 0.38727339E-03 0.35526944E-03
|
|
0.32236020E-03 0.28877048E-03 0.25472034E-03 0.22042409E-03 0.18608932E-03
|
|
0.15191599E-03 0.11809564E-03 0.84810655E-04 0.52233586E-04 0.20526576E-04
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|
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-0.71834795E-06 -0.68130676E-06 -0.64071188E-06 -0.59682926E-06 -0.54994116E-06
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-0.50034442E-06 -0.44834860E-06 -0.39427415E-06 -0.33845043E-06 -0.28121379E-06
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-0.22290557E-06 -0.16387012E-06 -0.10445279E-06 -0.44997933E-07 0.14153005E-07
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0.72663454E-07 0.13020359E-06 0.18645215E-06 0.24109821E-06 0.29384287E-06
|
|
16.2516435017787 T
|
|
Non local Part
|
|
1 2 1.24817825544202
|
|
-15.4013213497034 -6.87263001113248 -6.87263001113248
|
|
11.4801583170020
|
|
Reciprocal Space Part
|
|
0.00000000E+00 0.22744973E+00 0.45370563E+00 0.67758180E+00 0.89790812E+00
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0.11135381E+01 0.13233564E+01 0.15262865E+01 0.17212979E+01 0.19074127E+01
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0.20837130E+01 0.22493464E+01 0.24035325E+01 0.25455677E+01 0.26748306E+01
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0.27907862E+01 0.28929892E+01 0.29810877E+01 0.30548252E+01 0.31140424E+01
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0.31586781E+01 0.31887693E+01 0.32044510E+01 0.32059538E+01 0.31936027E+01
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0.31678134E+01 0.31290887E+01 0.30780136E+01 0.30152503E+01 0.29415320E+01
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0.28576558E+01 0.27644761E+01 0.26628958E+01 0.25538590E+01 0.24383414E+01
|
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0.23173420E+01 0.21918734E+01 0.20629532E+01 0.19315941E+01 0.17987950E+01
|
|
0.16655324E+01 0.15327515E+01 0.14013581E+01 0.12722110E+01 0.11461151E+01
|
|
0.10238151E+01 0.90598946E+00 0.79324637E+00 0.68611944E+00 0.58506493E+00
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0.49045973E+00 0.40260038E+00 0.32170299E+00 0.24790417E+00 0.18126279E+00
|
|
0.12176275E+00 0.69316483E-01 0.23769248E-01 -0.15095863E-01 -0.47552326E-01
|
|
-0.73924068E-01 -0.94578930E-01 -0.10992181E+00 -0.12038758E+00 -0.12643396E+00
|
|
-0.12853431E+00 -0.12717057E+00 -0.12282642E+00 -0.11598071E+00 -0.10710133E+00
|
|
-0.96639434E-01 -0.85024341E-01 -0.72658930E-01 -0.59915713E-01 -0.47133583E-01
|
|
-0.34615250E-01 -0.22625401E-01 -0.11389549E-01 -0.10935942E-02 0.81159598E-02
|
|
0.16131151E-01 0.22881121E-01 0.28330135E-01 0.32475141E-01 0.35342918E-01
|
|
0.36986886E-01 0.37483667E-01 0.36929456E-01 0.35436287E-01 0.33128266E-01
|
|
0.30137847E-01 0.26602214E-01 0.22659832E-01 0.18447226E-01 0.14096038E-01
|
|
0.97303997E-02 0.54646584E-02 0.14014756E-02 -0.23696798E-02 -0.57736411E-02
|
|
Real Space Part
|
|
0.00000000E+00 0.35300098E+00 0.70495709E+00 0.10548270E+01 0.14015766E+01
|
|
0.17441823E+01 0.20816349E+01 0.24129429E+01 0.27371357E+01 0.30532675E+01
|
|
0.33604203E+01 0.36577070E+01 0.39442750E+01 0.42193092E+01 0.44820344E+01
|
|
0.47317192E+01 0.49676776E+01 0.51892727E+01 0.53959183E+01 0.55870818E+01
|
|
0.57622860E+01 0.59211113E+01 0.60631973E+01 0.61882446E+01 0.62960161E+01
|
|
0.63863381E+01 0.64591012E+01 0.65142613E+01 0.65518396E+01 0.65719233E+01
|
|
0.65746651E+01 0.65602833E+01 0.65290607E+01 0.64813443E+01 0.64175437E+01
|
|
0.63381299E+01 0.62436333E+01 0.61346423E+01 0.60118003E+01 0.58758036E+01
|
|
0.57273987E+01 0.55673786E+01 0.53965800E+01 0.52158798E+01 0.50261908E+01
|
|
0.48284578E+01 0.46236539E+01 0.44127753E+01 0.41968373E+01 0.39768693E+01
|
|
0.37539099E+01 0.35290021E+01 0.33031881E+01 0.30775046E+01 0.28529770E+01
|
|
0.26306148E+01 0.24114065E+01 0.21963141E+01 0.19862689E+01 0.17821659E+01
|
|
0.15848597E+01 0.13951594E+01 0.12138250E+01 0.10415626E+01 0.87902101E+00
|
|
0.72678804E+00 0.58538719E+00 0.45527482E+00 0.33683750E+00 0.23038985E+00
|
|
0.13617270E+00 0.54351594E-01 -0.14984105E-01 -0.71821705E-01 -0.11622346E+00
|
|
-0.14831768E+00 -0.16897763E+00 -0.18097417E+00 -0.18470334E+00 -0.18030673E+00
|
|
-0.16801383E+00 -0.14814100E+00 -0.12107588E+00 -0.87338611E-01 -0.48074641E-01
|
|
-0.10354897E-02 -0.73497311E-03 0.56864932E-04 0.13466683E-04 -0.24089351E-05
|
|
-0.12111213E-06 0.72386227E-07 -0.64391007E-08 -0.11204669E-08 0.35709406E-09
|
|
-0.31246986E-10 -0.51957018E-11 0.20143003E-11 -0.30007130E-12 0.38968281E-14
|
|
Reciprocal Space Part
|
|
0.00000000E+00 0.53484156E+00 0.10617988E+01 0.15731103E+01 0.20612587E+01
|
|
0.25190874E+01 0.29399110E+01 0.33176181E+01 0.36467641E+01 0.39226528E+01
|
|
0.41414055E+01 0.43000158E+01 0.43963909E+01 0.44293764E+01 0.43987666E+01
|
|
0.43052987E+01 0.41506317E+01 0.39373110E+01 0.36687182E+01 0.33490078E+01
|
|
0.29830331E+01 0.25762602E+01 0.21346745E+01 0.16646789E+01 0.11729878E+01
|
|
0.66651682E+00 0.15227168E+00 -0.36276268E+00 -0.87173055E+00 -0.13680097E+01
|
|
-0.18453096E+01 -0.22977622E+01 -0.27200038E+01 -0.31072469E+01 -0.34553401E+01
|
|
-0.37608171E+01 -0.40209325E+01 -0.42336844E+01 -0.43978248E+01 -0.45128566E+01
|
|
-0.45790180E+01 -0.45972556E+01 -0.45691857E+01 -0.44970460E+01 -0.43836385E+01
|
|
-0.42322638E+01 -0.40466500E+01 -0.38308764E+01 -0.35892937E+01 -0.33264429E+01
|
|
-0.30469732E+01 -0.27555616E+01 -0.24568349E+01 -0.21552956E+01 -0.18552531E+01
|
|
-0.15607611E+01 -0.12755613E+01 -0.10030365E+01 -0.74617049E+00 -0.50751813E+00
|
|
-0.28918354E+00 -0.92807862E-01 0.80434178E-01 0.22982906E+00 0.35511109E+00
|
|
0.45644142E+00 0.53438031E+00 0.58985328E+00 0.62411228E+00 0.63869265E+00
|
|
0.63536711E+00 0.61609766E+00 0.58298641E+00 0.53822660E+00 0.48405440E+00
|
|
0.42270277E+00 0.35635796E+00 0.28711947E+00 0.21696413E+00 0.14771481E+00
|
|
0.81014095E-01 0.18303279E-01 -0.39193180E-01 -0.90477746E-01 -0.13478449E+00
|
|
-0.17157856E+00 -0.20055078E+00 -0.22160770E+00 -0.23485760E+00 -0.24059296E+00
|
|
-0.23927003E+00 -0.23148602E+00 -0.21795465E+00 -0.19948054E+00 -0.17693337E+00
|
|
-0.15122201E+00 -0.12326957E+00 -0.93989685E-01 -0.64264510E-01 -0.34924975E-01
|
|
Real Space Part
|
|
0.00000000E+00 -0.88793600E+00 -0.17720240E+01 -0.26484335E+01 -0.35133696E+01
|
|
-0.43630898E+01 -0.51939216E+01 -0.60022795E+01 -0.67846815E+01 -0.75377652E+01
|
|
-0.82583038E+01 -0.89432209E+01 -0.95896054E+01 -0.10194725E+02 -0.10756040E+02
|
|
-0.11271214E+02 -0.11738128E+02 -0.12154887E+02 -0.12519836E+02 -0.12831560E+02
|
|
-0.13088899E+02 -0.13290951E+02 -0.13437075E+02 -0.13526902E+02 -0.13560329E+02
|
|
-0.13537528E+02 -0.13458942E+02 -0.13325285E+02 -0.13137540E+02 -0.12896955E+02
|
|
-0.12605040E+02 -0.12263557E+02 -0.11874514E+02 -0.11440159E+02 -0.10962964E+02
|
|
-0.10445620E+02 -0.98910208E+01 -0.93022493E+01 -0.86825637E+01 -0.80353816E+01
|
|
-0.73642627E+01 -0.66728916E+01 -0.59650585E+01 -0.52446405E+01 -0.45155816E+01
|
|
-0.37818716E+01 -0.30475257E+01 -0.23165625E+01 -0.15929830E+01 -0.88074817E+00
|
|
-0.18375766E+00 0.49417231E+00 0.11493303E+01 0.17781310E+01 0.23771358E+01
|
|
0.29430730E+01 0.34728572E+01 0.39636084E+01 0.44126690E+01 0.48176210E+01
|
|
0.51763013E+01 0.54868160E+01 0.57475533E+01 0.59571945E+01 0.61147246E+01
|
|
0.62194397E+01 0.62709542E+01 0.62692051E+01 0.62144551E+01 0.61072936E+01
|
|
0.59486360E+01 0.57397210E+01 0.54821058E+01 0.51776586E+01 0.48285355E+01
|
|
0.44371029E+01 0.40112577E+01 0.35739399E+01 0.31296193E+01 0.26802991E+01
|
|
0.22281850E+01 0.17756953E+01 0.13253555E+01 0.88034016E+00 0.44867434E+00
|
|
0.92398884E-02 0.65592573E-02 -0.50749029E-03 -0.12018322E-03 0.21498508E-04
|
|
0.10808636E-05 -0.64600988E-06 0.57465665E-07 0.99995904E-08 -0.31868823E-08
|
|
0.27886382E-09 0.46369922E-10 -0.17976780E-10 0.26788597E-11 -0.37099215E-13
|
|
Non local Part
|
|
2 2 1.24817825544202
|
|
15.2575466052625 18.1816933436483 18.1816933436483
|
|
21.6507413889274
|
|
Reciprocal Space Part
|
|
0.00000000E+00 0.20612659E+00 0.81991623E+00 0.18276712E+01 0.32068037E+01
|
|
0.49261949E+01 0.69466940E+01 0.92217495E+01 0.11698167E+02 0.14316986E+02
|
|
0.17014463E+02 0.19723151E+02 0.22373060E+02 0.24892888E+02 0.27211293E+02
|
|
0.29258204E+02 0.30966140E+02 0.32271513E+02 0.33115906E+02 0.33447289E+02
|
|
0.33221157E+02 0.32401564E+02 0.30962040E+02 0.28886351E+02 0.26169100E+02
|
|
0.22816148E+02 0.18844832E+02 0.14283980E+02 0.91737067E+01 0.35649954E+01
|
|
-0.24809436E+01 -0.88935226E+01 -0.15593831E+02 -0.22495872E+02 -0.29507975E+02
|
|
-0.36534342E+02 -0.43476713E+02 -0.50236120E+02 -0.56714683E+02 -0.62817425E+02
|
|
-0.68454060E+02 -0.73540720E+02 -0.78001583E+02 -0.81770358E+02 -0.84791609E+02
|
|
-0.87021866E+02 -0.88430520E+02 -0.89000450E+02 -0.88728400E+02 -0.87625062E+02
|
|
-0.85714882E+02 -0.83035584E+02 -0.79637417E+02 -0.75582149E+02 -0.70941815E+02
|
|
-0.65797261E+02 -0.60236511E+02 -0.54352983E+02 -0.48243612E+02 -0.42006909E+02
|
|
-0.35741005E+02 -0.29541727E+02 -0.23500740E+02 -0.17703813E+02 -0.12229232E+02
|
|
-0.71464039E+01 -0.25146788E+01 0.16175819E+01 0.52136766E+01 0.82489590E+01
|
|
0.10710955E+02 0.12599202E+02 0.13924817E+02 0.14709816E+02 0.14986196E+02
|
|
0.14794820E+02 0.14184119E+02 0.13208667E+02 0.11927653E+02 0.10403293E+02
|
|
0.86992312E+01 0.68789573E+01 0.50042941E+01 0.31339804E+01 0.13223880E+01
|
|
-0.38159964E+00 -0.19355228E+01 -0.33040771E+01 -0.44596291E+01 -0.53825085E+01
|
|
-0.60610781E+01 -0.64915876E+01 -0.66778216E+01 -0.66305609E+01 -0.63668771E+01
|
|
-0.59092869E+01 -0.52847951E+01 -0.45238570E+01 -0.36592925E+01 -0.27251845E+01
|
|
Real Space Part
|
|
0.00000000E+00 -0.50662015E+00 -0.20226349E+01 -0.45365320E+01 -0.80292079E+01
|
|
-0.12474092E+02 -0.17837321E+02 -0.24077960E+02 -0.31148271E+02 -0.38994030E+02
|
|
-0.47554883E+02 -0.56764749E+02 -0.66552265E+02 -0.76841262E+02 -0.87551285E+02
|
|
-0.98598138E+02 -0.10989447E+03 -0.12135038E+03 -0.13287403E+03 -0.14437234E+03
|
|
-0.15575160E+03 -0.16691818E+03 -0.17777922E+03 -0.18824329E+03 -0.19822113E+03
|
|
-0.20762628E+03 -0.21637577E+03 -0.22439081E+03 -0.23159739E+03 -0.23792690E+03
|
|
-0.24331673E+03 -0.24771080E+03 -0.25106008E+03 -0.25332305E+03 -0.25446612E+03
|
|
-0.25446398E+03 -0.25329993E+03 -0.25096608E+03 -0.24746358E+03 -0.24280270E+03
|
|
-0.23700288E+03 -0.23009267E+03 -0.22210969E+03 -0.21310034E+03 -0.20311964E+03
|
|
-0.19223081E+03 -0.18050491E+03 -0.16802029E+03 -0.15486207E+03 -0.14112145E+03
|
|
-0.12689503E+03 -0.11228399E+03 -0.97393289E+02 -0.82330727E+02 -0.67206000E+02
|
|
-0.52129697E+02 -0.37212258E+02 -0.22562894E+02 -0.82884892E+01 0.55075194E+01
|
|
0.18726268E+02 0.31274594E+02 0.43066150E+02 0.54022501E+02 0.64074192E+02
|
|
0.73161781E+02 0.81236810E+02 0.88262735E+02 0.94215771E+02 0.99085670E+02
|
|
0.10287641E+03 0.10560679E+03 0.10731090E+03 0.10803856E+03 0.10785611E+03
|
|
0.10684917E+03 0.10491614E+03 0.10137943E+03 0.96279145E+02 0.89776084E+02
|
|
0.82048236E+02 0.73288101E+02 0.63701847E+02 0.53508242E+02 0.42937138E+02
|
|
0.32228321E+02 0.21629715E+02 0.11396033E+02 0.17869974E+01 -0.69342712E+01
|
|
-0.14503032E+02 -0.20654722E+02 -0.25126725E+02 -0.27660123E+02 -0.28003363E+02
|
|
-0.25903579E+02 -0.21118856E+02 -0.13684756E+02 -0.18316611E+01 0.20481469E-11
|
|
Reciprocal Space Part
|
|
0.00000000E+00 -0.17556193E+00 -0.69825208E+00 -0.15561463E+01 -0.27295799E+01
|
|
-0.41914586E+01 -0.59076899E+01 -0.78377299E+01 -0.99352411E+01 -0.12148852E+02
|
|
-0.14423014E+02 -0.16698936E+02 -0.18915604E+02 -0.21010847E+02 -0.22922457E+02
|
|
-0.24589333E+02 -0.25952641E+02 -0.26956961E+02 -0.27551416E+02 -0.27690740E+02
|
|
-0.27336293E+02 -0.26456979E+02 -0.25030059E+02 -0.23041836E+02 -0.20488196E+02
|
|
-0.17374985E+02 -0.13718217E+02 -0.95440972E+01 -0.48888468E+01 0.20165828E+00
|
|
0.56724493E+01 0.11460215E+02 0.17494235E+02 0.23697479E+02 0.29987859E+02
|
|
0.36279616E+02 0.42484804E+02 0.48514855E+02 0.54282196E+02 0.59701875E+02
|
|
0.64693163E+02 0.69181115E+02 0.73098028E+02 0.76384787E+02 0.78992057E+02
|
|
0.80881290E+02 0.82025528E+02 0.82409986E+02 0.82032383E+02 0.80903026E+02
|
|
0.79044642E+02 0.76491943E+02 0.73290957E+02 0.69498111E+02 0.65179108E+02
|
|
0.60407605E+02 0.55263738E+02 0.49832503E+02 0.44202059E+02 0.38461965E+02
|
|
0.32701404E+02 0.27007440E+02 0.21463330E+02 0.16146944E+02 0.11129328E+02
|
|
0.64734325E+01 0.22330399E+01 -0.15480813E+01 -0.48367882E+01 -0.76109243E+01
|
|
-0.98594250E+01 -0.11582171E+02 -0.12789597E+02 -0.13502069E+02 -0.13749047E+02
|
|
-0.13568071E+02 -0.13003575E+02 -0.12105587E+02 -0.10928335E+02 -0.95287975E+01
|
|
-0.79652442E+01 -0.62957914E+01 -0.45770193E+01 -0.28626784E+01 -0.12025175E+01
|
|
0.35874127E+00 0.17822573E+01 0.30357402E+01 0.40939210E+01 0.49388197E+01
|
|
0.55598094E+01 0.59534820E+01 0.61233271E+01 0.60792386E+01 0.58368694E+01
|
|
0.54168581E+01 0.48439523E+01 0.41460597E+01 0.33532534E+01 0.24967635E+01
|
|
Real Space Part
|
|
0.00000000E+00 0.47026617E+00 0.18775123E+01 0.42111044E+01 0.74533957E+01
|
|
0.11579842E+02 0.16559160E+02 0.22353534E+02 0.28918863E+02 0.36205047E+02
|
|
0.44156323E+02 0.52711634E+02 0.61805032E+02 0.71366126E+02 0.81320556E+02
|
|
0.91590498E+02 0.10209520E+03 0.11275154E+03 0.12347460E+03 0.13417828E+03
|
|
0.14477592E+03 0.15518087E+03 0.16530720E+03 0.17507028E+03 0.18438745E+03
|
|
0.19317862E+03 0.20136692E+03 0.20887929E+03 0.21564708E+03 0.22160660E+03
|
|
0.22669967E+03 0.23087414E+03 0.23408433E+03 0.23629149E+03 0.23746417E+03
|
|
0.23757854E+03 0.23661872E+03 0.23457695E+03 0.23145379E+03 0.22725823E+03
|
|
0.22200772E+03 0.21572812E+03 0.20845363E+03 0.20022662E+03 0.19109738E+03
|
|
0.18112379E+03 0.17037099E+03 0.15891087E+03 0.14682156E+03 0.13418687E+03
|
|
0.12109559E+03 0.10764080E+03 0.93919060E+02 0.80029633E+02 0.66073552E+02
|
|
0.52152725E+02 0.38368969E+02 0.24823017E+02 0.11613507E+02 -0.11640488E+01
|
|
-0.13418304E+02 -0.25063113E+02 -0.36018562E+02 -0.46211981E+02 -0.55578926E+02
|
|
-0.64064129E+02 -0.71622405E+02 -0.78219498E+02 -0.83832873E+02 -0.88452427E+02
|
|
-0.92081132E+02 -0.94735583E+02 -0.96446445E+02 -0.97258837E+02 -0.97233084E+02
|
|
-0.96447254E+02 -0.94807702E+02 -0.91692320E+02 -0.87137238E+02 -0.81289422E+02
|
|
-0.74311685E+02 -0.66380258E+02 -0.57684003E+02 -0.48423442E+02 -0.38809362E+02
|
|
-0.29061755E+02 -0.19408171E+02 -0.10082482E+02 -0.13232374E+01 0.66278113E+01
|
|
0.13527350E+02 0.19132154E+02 0.23200718E+02 0.25494867E+02 0.25783134E+02
|
|
0.23832780E+02 0.19421075E+02 0.12580230E+02 0.16835202E+01 -0.18823845E-11
|
|
Non local Part
|
|
0 2 1.24817825544202
|
|
2.73121184065954 7.92219542410737 7.92219542410737
|
|
23.4866270328267
|
|
Reciprocal Space Part
|
|
-0.58308716E+01 -0.59884022E+01 -0.64577240E+01 -0.72290972E+01 -0.82865232E+01
|
|
-0.96080897E+01 -0.11166444E+02 -0.12929380E+02 -0.14860529E+02 -0.16920138E+02
|
|
-0.19065910E+02 -0.21253903E+02 -0.23439444E+02 -0.25578066E+02 -0.27626417E+02
|
|
-0.29543144E+02 -0.31289718E+02 -0.32831191E+02 -0.34136866E+02 -0.35180862E+02
|
|
-0.35942567E+02 -0.36406975E+02 -0.36564891E+02 -0.36413006E+02 -0.35953854E+02
|
|
-0.35195627E+02 -0.34151893E+02 -0.32841186E+02 -0.31286511E+02 -0.29514760E+02
|
|
-0.27556062E+02 -0.25443081E+02 -0.23210277E+02 -0.20893155E+02 -0.18527508E+02
|
|
-0.16148689E+02 -0.13790907E+02 -0.11486578E+02 -0.92657384E+01 -0.71555300E+01
|
|
-0.51797731E+01 -0.33586265E+01 -0.17083436E+01 -0.24112614E+00 0.10349260E+01
|
|
0.21157709E+01 0.30012908E+01 0.36950778E+01 0.42041446E+01 0.45385728E+01
|
|
0.47111090E+01 0.47367214E+01 0.46321293E+01 0.44153177E+01 0.41050507E+01
|
|
0.37203955E+01 0.32802667E+01 0.28030038E+01 0.23059880E+01 0.18053080E+01
|
|
0.13154784E+01 0.84921686E+00 0.41728095E+00 0.28365887E-01 -0.31093793E+00
|
|
-0.59613010E+00 -0.82473205E+00 -0.99617080E+00 -0.11116206E+01 -0.11738098E+01
|
|
-0.11868000E+01 -0.11557459E+01 -0.10866435E+01 -0.98607446E+00 -0.86095401E+00
|
|
-0.71828985E+00 -0.56495746E+00 -0.40749779E+00 -0.25194122E+00 -0.10366146E+00
|
|
0.32738576E-01 0.15350772E+00 0.25579426E+00 0.33766133E+00 0.39807177E+00
|
|
0.43684524E+00 0.45459076E+00 0.45261875E+00 0.43283668E+00 0.39763297E+00
|
|
0.34975364E+00 0.29217639E+00 0.22798622E+00 0.16025683E+00 0.91941201E-01
|
|
0.25774421E-01 -0.35808722E-01 -0.90739708E-01 -0.13736457E+00 -0.17447405E+00
|
|
Real Space Part
|
|
-0.80840665E+02 -0.80820462E+02 -0.80759793E+02 -0.80658486E+02 -0.80516254E+02
|
|
-0.80332699E+02 -0.80107318E+02 -0.79839508E+02 -0.79528574E+02 -0.79173736E+02
|
|
-0.78774138E+02 -0.78328858E+02 -0.77836923E+02 -0.77297317E+02 -0.76708994E+02
|
|
-0.76070896E+02 -0.75381963E+02 -0.74641149E+02 -0.73847440E+02 -0.72999866E+02
|
|
-0.72097520E+02 -0.71139571E+02 -0.70125282E+02 -0.69054029E+02 -0.67925307E+02
|
|
-0.66738759E+02 -0.65494177E+02 -0.64191528E+02 -0.62830961E+02 -0.61412820E+02
|
|
-0.59937661E+02 -0.58406257E+02 -0.56819613E+02 -0.55178971E+02 -0.53485822E+02
|
|
-0.51741907E+02 -0.49949226E+02 -0.48110042E+02 -0.46226880E+02 -0.44302530E+02
|
|
-0.42340044E+02 -0.40342738E+02 -0.38314182E+02 -0.36258200E+02 -0.34178858E+02
|
|
-0.32080458E+02 -0.29967529E+02 -0.27844810E+02 -0.25717242E+02 -0.23589952E+02
|
|
-0.21468234E+02 -0.19357535E+02 -0.17263436E+02 -0.15191630E+02 -0.13147902E+02
|
|
-0.11138110E+02 -0.91681567E+01 -0.72439723E+01 -0.53714858E+01 -0.35566024E+01
|
|
-0.18051780E+01 -0.12299400E+00 0.14842684E+01 0.30110534E+01 0.44519565E+01
|
|
0.58017490E+01 0.70554036E+01 0.82081180E+01 0.92553393E+01 0.10192786E+02
|
|
0.11016473E+02 0.11722726E+02 0.12308212E+02 0.12769945E+02 0.13105293E+02
|
|
0.13311891E+02 0.13395468E+02 0.13386887E+02 0.13293663E+02 0.13119646E+02
|
|
0.12868749E+02 0.12545004E+02 0.12152546E+02 0.11695607E+02 0.11178510E+02
|
|
0.10605663E+02 0.99815530E+01 0.93107384E+01 0.85978344E+01 0.78475047E+01
|
|
0.70644470E+01 0.62533779E+01 0.54190190E+01 0.45660690E+01 0.36993040E+01
|
|
0.28228980E+01 0.19410576E+01 0.10746306E+01 0.13010893E+00 -0.13748850E-12
|
|
Reciprocal Space Part
|
|
0.10475007E+02 0.10500009E+02 0.10574303E+02 0.10695761E+02 0.10860895E+02
|
|
0.11064938E+02 0.11301953E+02 0.11564976E+02 0.11846178E+02 0.12137046E+02
|
|
0.12428586E+02 0.12711527E+02 0.12976540E+02 0.13214455E+02 0.13416469E+02
|
|
0.13574346E+02 0.13680614E+02 0.13728722E+02 0.13713198E+02 0.13629763E+02
|
|
0.13475429E+02 0.13248560E+02 0.12948904E+02 0.12577598E+02 0.12137131E+02
|
|
0.11631291E+02 0.11065071E+02 0.10444560E+02 0.97768016E+01 0.90696429E+01
|
|
0.83315623E+01 0.75714891E+01 0.67986161E+01 0.60222102E+01 0.52514264E+01
|
|
0.44951279E+01 0.37617174E+01 0.30589832E+01 0.23939622E+01 0.17728243E+01
|
|
0.12007786E+01 0.68200402E+00 0.21960444E+00 -0.18441062E+00 -0.52912083E+00
|
|
-0.81466605E+00 -0.10421951E+01 -0.12137941E+01 -0.13323978E+01 -0.14016846E+01
|
|
-0.14259614E+01 -0.14100384E+01 -0.13590995E+01 -0.12785707E+01 -0.11739893E+01
|
|
-0.10508785E+01 -0.91462847E+00 -0.77038794E+00 -0.62296731E+00 -0.47675596E+00
|
|
-0.33565452E+00 -0.20302329E+00 -0.81647075E-01 0.26283524E-01 0.11917485E+00
|
|
0.19601779E+00 0.25636145E+00 0.30027446E+00 0.32829564E+00 0.34137606E+00
|
|
0.34081445E+00 0.32818833E+00 0.30528281E+00 0.27401927E+00 0.23638592E+00
|
|
0.19437193E+00 0.14990694E+00 0.10480708E+00 0.60728802E-01 0.19131142E-01
|
|
-0.18752908E-01 -0.51935849E-01 -0.79685935E-01 -0.10152862E+00 -0.11723978E+00
|
|
-0.12683143E+00 -0.13053109E+00 -0.12875565E+00 -0.12208119E+00 -0.11120981E+00
|
|
-0.96934904E-01 -0.80105970E-01 -0.61594226E-01 -0.42260076E-01 -0.22923362E-01
|
|
-0.43372125E-02 0.12833891E-01 0.28031370E-01 0.40814872E-01 0.50869548E-01
|
|
Real Space Part
|
|
0.27151556E+02 0.27145618E+02 0.27127782E+02 0.27097991E+02 0.27056150E+02
|
|
0.27002127E+02 0.26935753E+02 0.26856826E+02 0.26765115E+02 0.26660358E+02
|
|
0.26542266E+02 0.26410530E+02 0.26264819E+02 0.26104789E+02 0.25930082E+02
|
|
0.25740336E+02 0.25535183E+02 0.25314260E+02 0.25077210E+02 0.24823685E+02
|
|
0.24553358E+02 0.24265922E+02 0.23961095E+02 0.23638630E+02 0.23298314E+02
|
|
0.22939978E+02 0.22563497E+02 0.22168798E+02 0.21755864E+02 0.21324735E+02
|
|
0.20875518E+02 0.20408383E+02 0.19923571E+02 0.19421398E+02 0.18902252E+02
|
|
0.18366603E+02 0.17814996E+02 0.17248059E+02 0.16666503E+02 0.16071116E+02
|
|
0.15462774E+02 0.14842430E+02 0.14211119E+02 0.13569955E+02 0.12920128E+02
|
|
0.12262902E+02 0.11599615E+02 0.10931670E+02 0.10260536E+02 0.95877405E+01
|
|
0.89148672E+01 0.82435494E+01 0.75754645E+01 0.69123288E+01 0.62558908E+01
|
|
0.56079247E+01 0.49702239E+01 0.43445935E+01 0.37328435E+01 0.31367812E+01
|
|
0.25582033E+01 0.19988890E+01 0.14605915E+01 0.94503069E+00 0.45388525E+00
|
|
-0.11214915E-01 -0.44869638E+00 -0.85704957E+00 -0.12348361E+01 -0.15806957E+01
|
|
-0.18933533E+01 -0.21716254E+01 -0.24144261E+01 -0.26207731E+01 -0.27897878E+01
|
|
-0.29206774E+01 -0.30146299E+01 -0.30791033E+01 -0.31161168E+01 -0.31268214E+01
|
|
-0.31123896E+01 -0.30740299E+01 -0.30129818E+01 -0.29305148E+01 -0.28279266E+01
|
|
-0.27065408E+01 -0.25677060E+01 -0.24127923E+01 -0.22431887E+01 -0.20603000E+01
|
|
-0.18655422E+01 -0.16603391E+01 -0.14461176E+01 -0.12242998E+01 -0.99633086E+00
|
|
-0.76349149E+00 -0.52707234E+00 -0.29292710E+00 -0.35554154E-01 0.37704741E-13
|
|
PAW radial sets
|
|
359 0.933919303582632
|
|
(5E20.12)
|
|
augmentation charges (non sperical)
|
|
0.508707682162E+00 -0.328689958058E+00 0.448865705066E+00 0.520428573536E+00 -0.191127187805E+00
|
|
-0.526860602225E+00 -0.328689958058E+00 0.142549945636E+00 -0.222257314179E+00 -0.256183724328E+00
|
|
0.475151715205E-01 0.111230552165E+00 0.448865705066E+00 -0.222257314179E+00 0.445929418914E+00
|
|
0.515048409347E+00 -0.115415325270E+00 -0.286991938860E+00 0.520428573536E+00 -0.256183724328E+00
|
|
0.515048409347E+00 0.594853579237E+00 -0.131556809742E+00 -0.326658301156E+00 -0.191127187805E+00
|
|
0.475151715205E-01 -0.115415325270E+00 -0.131556809742E+00 0.597582811507E-03 -0.226936306072E-01
|
|
-0.526860602225E+00 0.111230552165E+00 -0.286991938860E+00 -0.326658301156E+00 -0.226936306072E-01
|
|
-0.138306556295E+00
|
|
uccopancies in atom
|
|
0.199999999987E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.799999998816E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.100000000214E+01 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00
|
|
grid
|
|
0.430837249637E-04 0.444847002187E-04 0.459312316941E-04 0.474248007644E-04 0.489669369748E-04
|
|
0.505592196077E-04 0.522032792995E-04 0.539007997110E-04 0.556535192516E-04 0.574632328591E-04
|
|
0.593317938385E-04 0.612611157594E-04 0.632531744161E-04 0.653100098507E-04 0.674337284425E-04
|
|
0.696265050649E-04 0.718905853127E-04 0.742282878020E-04 0.766420065444E-04 0.791342133988E-04
|
|
0.817074606028E-04 0.843643833864E-04 0.871077026707E-04 0.899402278545E-04 0.928648596909E-04
|
|
0.958845932585E-04 0.990025210285E-04 0.102221836031E-03 0.105545835127E-03 0.108977922380E-03
|
|
0.112521612550E-03 0.116180534683E-03 0.119958435835E-03 0.123859184909E-03 0.127886776611E-03
|
|
0.132045335548E-03 0.136339120448E-03 0.140772528520E-03 0.145350099963E-03 0.150076522610E-03
|
|
0.154956636730E-03 0.159995439987E-03 0.165198092555E-03 0.170569922406E-03 0.176116430763E-03
|
|
0.181843297735E-03 0.187756388134E-03 0.193861757481E-03 0.200165658208E-03 0.206674546061E-03
|
|
0.213395086709E-03 0.220334162573E-03 0.227498879873E-03 0.234896575906E-03 0.242534826560E-03
|
|
0.250421454069E-03 0.258564535030E-03 0.266972408670E-03 0.275653685385E-03 0.284617255562E-03
|
|
0.293872298679E-03 0.303428292711E-03 0.313295023829E-03 0.323482596428E-03 0.334001443474E-03
|
|
0.344862337184E-03 0.356076400063E-03 0.367655116291E-03 0.379610343485E-03 0.391954324843E-03
|
|
0.404699701681E-03 0.417859526377E-03 0.431447275743E-03 0.445476864821E-03 0.459962661136E-03
|
|
0.474919499409E-03 0.490362696751E-03 0.506308068344E-03 0.522771943642E-03 0.539771183093E-03
|
|
0.557323195403E-03 0.575445955366E-03 0.594158022273E-03 0.613478558914E-03 0.633427351208E-03
|
|
0.654024828461E-03 0.675292084290E-03 0.697250898224E-03 0.719923758006E-03 0.743333882626E-03
|
|
0.767505246098E-03 0.792462602009E-03 0.818231508874E-03 0.844838356305E-03 0.872310392038E-03
|
|
0.900675749839E-03 0.929963478313E-03 0.960203570652E-03 0.991426995355E-03 0.102366572794E-02
|
|
0.105695278367E-02 0.109132225143E-02 0.112680932853E-02 0.116345035684E-02 0.120128285999E-02
|
|
0.124034558177E-02 0.128067852580E-02 0.132232299656E-02 0.136532164162E-02 0.140971849534E-02
|
|
0.145555902399E-02 0.150289017228E-02 0.155176041143E-02 0.160221978884E-02 0.165431997932E-02
|
|
0.170811433802E-02 0.176365795507E-02 0.182100771198E-02 0.188022233992E-02 0.194136247983E-02
|
|
0.200449074457E-02 0.206967178299E-02 0.213697234617E-02 0.220646135577E-02 0.227820997462E-02
|
|
0.235229167955E-02 0.242878233672E-02 0.250776027924E-02 0.258930638742E-02 0.267350417161E-02
|
|
0.276043985770E-02 0.285020247542E-02 0.294288394953E-02 0.303857919397E-02 0.313738620903E-02
|
|
0.323940618173E-02 0.334474358943E-02 0.345350630684E-02 0.356580571650E-02 0.368175682280E-02
|
|
0.380147836982E-02 0.392509296287E-02 0.405272719412E-02 0.418451177215E-02 0.432058165590E-02
|
|
0.446107619282E-02 0.460613926159E-02 0.475591941946E-02 0.491057005441E-02 0.507024954221E-02
|
|
0.523512140860E-02 0.540535449677E-02 0.558112314030E-02 0.576260734162E-02 0.594999295642E-02
|
|
0.614347188395E-02 0.634324226353E-02 0.654950867748E-02 0.676248236065E-02 0.698238141669E-02
|
|
0.720943104145E-02 0.744386375358E-02 0.768591963268E-02 0.793584656511E-02 0.819390049789E-02
|
|
0.846034570080E-02 0.873545503701E-02 0.901951024252E-02 0.931280221468E-02 0.961563131010E-02
|
|
0.992830765224E-02 0.102511514490E-01 0.105844933206E-01 0.109286746383E-01 0.112840478739E-01
|
|
0.116509769605E-01 0.120298376656E-01 0.124210179757E-01 0.128249184936E-01 0.132419528488E-01
|
|
0.136725481208E-01 0.141171452768E-01 0.145761996233E-01 0.150501812718E-01 0.155395756212E-01
|
|
0.160448838539E-01 0.165666234497E-01 0.171053287156E-01 0.176615513329E-01 0.182358609221E-01
|
|
0.188288456263E-01 0.194411127139E-01 0.200732891997E-01 0.207260224877E-01 0.213999810339E-01
|
|
0.220958550307E-01 0.228143571139E-01 0.235562230924E-01 0.243222127018E-01 0.251131103823E-01
|
|
0.259297260824E-01 0.267728960879E-01 0.276434838784E-01 0.285423810121E-01 0.294705080381E-01
|
|
0.304288154396E-01 0.314182846070E-01 0.324399288434E-01 0.334947944017E-01 0.345839615563E-01
|
|
0.357085457097E-01 0.368696985343E-01 0.380686091520E-01 0.393065053520E-01 0.405846548483E-01
|
|
0.419043665777E-01 0.432669920402E-01 0.446739266834E-01 0.461266113313E-01 0.476265336600E-01
|
|
0.491752297209E-01 0.507742855143E-01 0.524253386128E-01 0.541300798393E-01 0.558902549976E-01
|
|
0.577076666610E-01 0.595841760178E-01 0.615217047776E-01 0.635222371391E-01 0.655878218222E-01
|
|
0.677205741663E-01 0.699226782960E-01 0.721963893584E-01 0.745440358324E-01 0.769680219131E-01
|
|
0.794708299739E-01 0.820550231092E-01 0.847232477585E-01 0.874782364169E-01 0.903228104337E-01
|
|
0.932598829012E-01 0.962924616382E-01 0.994236522703E-01 0.102656661410E+00 0.105994799942E+00
|
|
0.109441486412E+00 0.113000250527E+00 0.116674736773E+00 0.120468708145E+00 0.124386050001E+00
|
|
0.128430774042E+00 0.132607022418E+00 0.136919071973E+00 0.141371338622E+00 0.145968381876E+00
|
|
0.150714909508E+00 0.155615782378E+00 0.160676019407E+00 0.165900802720E+00 0.171295482953E+00
|
|
0.176865584728E+00 0.182616812318E+00 0.188555055481E+00 0.194686395498E+00 0.201017111397E+00
|
|
0.207553686383E+00 0.214302814481E+00 0.221271407388E+00 0.228466601551E+00 0.235895765479E+00
|
|
0.243566507285E+00 0.251486682478E+00 0.259664402009E+00 0.268108040579E+00 0.276826245211E+00
|
|
0.285827944108E+00 0.295122355797E+00 0.304718998567E+00 0.314627700220E+00 0.324858608131E+00
|
|
0.335422199644E+00 0.346329292801E+00 0.357591057417E+00 0.369219026523E+00 0.381225108177E+00
|
|
0.393621597655E+00 0.406421190044E+00 0.419636993248E+00 0.433282541402E+00 0.447371808741E+00
|
|
0.461919223905E+00 0.476939684719E+00 0.492448573447E+00 0.508461772546E+00 0.524995680932E+00
|
|
0.542067230772E+00 0.559693904825E+00 0.577893754344E+00 0.596685417567E+00 0.616088138798E+00
|
|
0.636121788120E+00 0.656806881740E+00 0.678164603001E+00 0.700216824077E+00 0.722986128369E+00
|
|
0.746495833633E+00 0.770770015864E+00 0.795833533944E+00 0.821712055106E+00 0.848432081217E+00
|
|
0.876020975919E+00 0.904506992651E+00 0.933919303583E+00 0.964288029491E+00 0.995644270606E+00
|
|
0.102802013846E+01 0.106144878876E+01 0.109596445538E+01 0.113160248538E+01 0.116839937520E+01
|
|
0.120639280808E+01 0.124562169262E+01 0.128612620261E+01 0.132794781823E+01 0.137112936845E+01
|
|
0.141571507497E+01 0.146175059743E+01 0.150928308023E+01 0.155836120080E+01 0.160903521942E+01
|
|
0.166135703070E+01 0.171538021676E+01 0.177116010206E+01 0.182875381007E+01 0.188822032179E+01
|
|
0.194962053613E+01 0.201301733225E+01 0.207847563403E+01 0.214606247649E+01 0.221584707445E+01
|
|
0.228790089345E+01 0.236229772289E+01 0.243911375163E+01 0.251842764599E+01 0.260032063033E+01
|
|
0.268487657022E+01 0.277218205833E+01 0.286232650312E+01 0.295540222037E+01 0.305150452775E+01
|
|
0.315073184242E+01 0.325318578182E+01 0.335897126774E+01 0.346819663376E+01 0.358097373620E+01
|
|
0.369741806866E+01 0.381764888032E+01 0.394178929804E+01 0.406996645245E+01
|
|
aepotential
|
|
0.163367028340E+05 0.164109575696E+05 0.164562518949E+05 0.164721594859E+05 0.164585093839E+05
|
|
0.164153460270E+05 0.163429084792E+05 0.162417331269E+05 0.161125116966E+05 0.159561180680E+05
|
|
0.157736687708E+05 0.155664558493E+05 0.153358879884E+05 0.150835284653E+05 0.148111159318E+05
|
|
0.145203612610E+05 0.142131741141E+05 0.138914302895E+05 0.135570540828E+05 0.132119817479E+05
|
|
0.128581123328E+05 0.124973194011E+05 0.121314089997E+05 0.117621263009E+05 0.113911215656E+05
|
|
0.110199502430E+05 0.106500649409E+05 0.102827994458E+05 0.991937564992E+04 0.956089268928E+04
|
|
0.920833035089E+04 0.886254919574E+04 0.852429364843E+04 0.819419536745E+04 0.787277920942E+04
|
|
0.756046843606E+04 0.725759182075E+04 0.696439045256E+04 0.668102522188E+04 0.640758423283E+04
|
|
0.614409029466E+04 0.589050823127E+04 0.564675196734E+04 0.541269130774E+04 0.518815829094E+04
|
|
0.497295324901E+04 0.476685015163E+04 0.456960192149E+04 0.438094469908E+04 0.420060212935E+04
|
|
0.402828932606E+04 0.386371516432E+04 0.370658623372E+04 0.355660865103E+04 0.341349015114E+04
|
|
0.327694177908E+04 0.314667992238E+04 0.302242665987E+04 0.290391139355E+04 0.279087128835E+04
|
|
0.268305210100E+04 0.258020776704E+04 0.248210208020E+04 0.238850787700E+04 0.229920676087E+04
|
|
0.221399019946E+04 0.213265871692E+04 0.205502149295E+04 0.198089705800E+04 0.191011209892E+04
|
|
0.184250183981E+04 0.177790942228E+04 0.171618593425E+04 0.165718967803E+04 0.160078619809E+04
|
|
0.154684796685E+04 0.149525369062E+04 0.144588862246E+04 0.139864368313E+04 0.135341564097E+04
|
|
0.131010621387E+04 0.126862276002E+04 0.122887707431E+04 0.119078547955E+04 0.115426862267E+04
|
|
0.111925176943E+04 0.108566323154E+04 0.105343545450E+04 0.102250447178E+04 0.992809155217E+03
|
|
0.964291813022E+03 0.936897560588E+03 0.910574249975E+03 0.885272495870E+03 0.860945118383E+03
|
|
0.837547534507E+03 0.815037249953E+03 0.793373856507E+03 0.772518903366E+03 0.752435867341E+03
|
|
0.733089932906E+03 0.714447959241E+03 0.696478403592E+03 0.679151179303E+03 0.662437647915E+03
|
|
0.646310478112E+03 0.630743602432E+03 0.615712161372E+03 0.601192416543E+03 0.587161698802E+03
|
|
0.573598353352E+03 0.560481689445E+03 0.547791926732E+03 0.535510136532E+03 0.523618213500E+03
|
|
0.512098822215E+03 0.500935366778E+03 0.490111917727E+03 0.479613289828E+03 0.469424785543E+03
|
|
0.459532404880E+03 0.449922702326E+03 0.440582721901E+03 0.431500015644E+03 0.422662680026E+03
|
|
0.414059187821E+03 0.405678502340E+03 0.397509959219E+03 0.389543320874E+03 0.381768676303E+03
|
|
0.374176516815E+03 0.366757629131E+03 0.359503141267E+03 0.352404473459E+03 0.345453343627E+03
|
|
0.338641730840E+03 0.331961890678E+03 0.325406315507E+03 0.318967742013E+03 0.312639128301E+03
|
|
0.306413652758E+03 0.300284694757E+03 0.294245835244E+03 0.288290839419E+03 0.282413653704E+03
|
|
0.276608397949E+03 0.270869356280E+03 0.265190971589E+03 0.259567840158E+03 0.253994705600E+03
|
|
0.248466452224E+03 0.242978103749E+03 0.237524815365E+03 0.232101871694E+03 0.226704684196E+03
|
|
0.221328786781E+03 0.215969832820E+03 0.210623595393E+03 0.205285962666E+03 0.199952939148E+03
|
|
0.194620642725E+03 0.189285304516E+03 0.183943272328E+03 0.178591002835E+03 0.173225072144E+03
|
|
0.167842169707E+03 0.162439104379E+03 0.157012803087E+03 0.151560316417E+03 0.146078819428E+03
|
|
0.140565617274E+03 0.135018147329E+03 0.129433985859E+03 0.123810851075E+03 0.118146611378E+03
|
|
0.112439290348E+03 0.106687074469E+03 0.100888321503E+03 0.950415685165E+02 0.891455433948E+02
|
|
0.831991736314E+02 0.772015992593E+02 0.711521864085E+02 0.650505407228E+02 0.588965235481E+02
|
|
0.526902697133E+02 0.464322062605E+02 0.401230737411E+02 0.337639491935E+02 0.273562713728E+02
|
|
0.209018684476E+02 0.144029878757E+02 0.786232832702E+01 0.128307434473E+01 -0.533106754251E+01
|
|
-0.119758315548E+02 -0.186463543938E+02 -0.253371386576E+02 -0.320420183825E+02 -0.387541302162E+02
|
|
-0.454658934079E+02 -0.521690019385E+02 -0.588544361169E+02 -0.655124974519E+02 -0.721328760890E+02
|
|
-0.787047570017E+02 -0.852169727974E+02 -0.916582084802E+02 -0.980172594894E+02 -0.104283338344E+03
|
|
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|
|
-0.139452841274E+03 -0.144856666470E+03 -0.150116622691E+03 -0.155222510418E+03 -0.160156945482E+03
|
|
-0.164892509015E+03 -0.169389754508E+03 -0.173597125781E+03 -0.177453760535E+03 -0.180895622217E+03
|
|
-0.183864444028E+03 -0.186317923059E+03 -0.188238931788E+03 -0.189641533722E+03 -0.190572223278E+03
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|
|
-0.191094903228E+03 -0.191088074252E+03 -0.191179061200E+03 -0.191383881834E+03 -0.191712262255E+03
|
|
-0.192170015566E+03 -0.192760271970E+03 -0.193484056328E+03 -0.194340625270E+03 -0.195327775960E+03
|
|
-0.196442176173E+03 -0.197679695823E+03 -0.199035685866E+03 -0.200505176791E+03 -0.202082981556E+03
|
|
-0.203763703558E+03 -0.205541660025E+03 -0.207410730448E+03 -0.209364137495E+03 -0.211394172119E+03
|
|
-0.213491864424E+03 -0.215646617444E+03 -0.217845829388E+03 -0.220074548329E+03 -0.222315242823E+03
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-0.224547809120E+03 -0.226749984471E+03 -0.228898369467E+03 -0.230970257854E+03 -0.232946378485E+03
|
|
-0.234814408098E+03 -0.236572586248E+03 -0.238231776417E+03 -0.239812829800E+03 -0.241334378345E+03
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-0.244152739737E+03 -0.242437280190E+03 -0.240452527526E+03 -0.238481319053E+03 -0.236623492315E+03
|
|
-0.234842694687E+03 -0.233065282919E+03 -0.231235282512E+03 -0.229324660972E+03 -0.227325689406E+03
|
|
-0.225240827832E+03 -0.223075157095E+03 -0.220832241944E+03 -0.218512854915E+03 -0.216115432225E+03
|
|
-0.213637228584E+03 -0.211075457036E+03 -0.208428126622E+03 -0.205694514059E+03 -0.202875346059E+03
|
|
-0.199972782949E+03 -0.196990275507E+03 -0.193932367816E+03 -0.190804464378E+03 -0.187612604771E+03
|
|
-0.184363238849E+03 -0.181063009914E+03 -0.177718616437E+03 -0.174336632833E+03 -0.170923428385E+03
|
|
-0.167485109717E+03 -0.164027512723E+03 -0.160556242048E+03 -0.157076736237E+03 -0.153594361576E+03
|
|
-0.150114484675E+03 -0.146642518802E+03 -0.143183908515E+03 -0.139744040690E+03 -0.136328082266E+03
|
|
-0.132940764595E+03 -0.129586161308E+03 -0.126267528346E+03 -0.122987286557E+03 -0.119747206951E+03
|
|
-0.116548799984E+03 -0.113393809698E+03 -0.110284649744E+03 -0.107224587140E+03 -0.104217609919E+03
|
|
-0.101268017609E+03 -0.983799282866E+02 -0.955568585746E+02 -0.928014936344E+02 -0.901156389487E+02
|
|
-0.875003091969E+02 -0.849558697783E+02 -0.824821793056E+02 -0.800786968412E+02 -0.777445454925E+02
|
|
-0.754785328646E+02 -0.732791438670E+02 -0.711445211222E+02 -0.690724618693E+02 -0.670604433269E+02
|
|
-0.651056946259E+02 -0.632053127680E+02 -0.613564095639E+02 -0.595562674235E+02 -0.578024792217E+02
|
|
-0.560930521464E+02 -0.544264653678E+02 -0.528016801053E+02 -0.512181064974E+02 -0.496755437575E+02
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|
-0.481740784159E+02 -0.467139897118E+02 -0.452956275586E+02 -0.439192959068E+02 -0.425851418856E+02
|
|
-0.412930623061E+02 -0.400426381607E+02 -0.388331054271E+02 -0.376633654201E+02
|
|
core charge-density
|
|
0.436246243554E-03 0.464598576832E-03 0.494791592028E-03 0.526944588939E-03 0.561184579781E-03
|
|
0.597646785849E-03 0.636475165966E-03 0.677822978730E-03 0.721853380739E-03 0.768740063026E-03
|
|
0.818667928123E-03 0.871833810362E-03 0.928447242112E-03 0.988731268823E-03 0.105292331599E-02
|
|
0.112127611132E-02 0.119405866546E-02 0.127155731513E-02 0.135407683241E-02 0.144194160439E-02
|
|
0.153549688761E-02 0.163511014189E-02 0.174117244856E-02 0.185410001823E-02 0.197433579387E-02
|
|
0.210235115479E-02 0.223864772814E-02 0.238375931423E-02 0.253825393295E-02 0.270273599850E-02
|
|
0.287784863063E-02 0.306427611038E-02 0.326274648948E-02 0.347403436257E-02 0.369896381233E-02
|
|
0.393841153784E-02 0.419331017745E-02 0.446465183771E-02 0.475349184107E-02 0.506095270515E-02
|
|
0.538822836773E-02 0.573658867201E-02 0.610738412770E-02 0.650205096419E-02 0.692211649327E-02
|
|
0.736920479947E-02 0.784504277732E-02 0.835146653585E-02 0.889042819163E-02 0.946400307304E-02
|
|
0.100743973593E-01 0.107239561793E-01 0.114151721970E-01 0.121506947100E-01 0.129333392912E-01
|
|
0.137660980047E-01 0.146521502258E-01 0.155948741013E-01 0.165978586839E-01 0.176649167780E-01
|
|
0.188000985360E-01 0.200077058453E-01 0.212923075489E-01 0.226587555426E-01 0.241122017974E-01
|
|
0.256581163531E-01 0.273023063346E-01 0.290509360430E-01 0.309105481761E-01 0.328880862342E-01
|
|
0.349909181703E-01 0.372268613461E-01 0.396042088545E-01 0.421317572759E-01 0.448188359332E-01
|
|
0.476753377154E-01 0.507117515393E-01 0.539391965226E-01 0.573694579416E-01 0.610150250484E-01
|
|
0.648891308245E-01 0.690057937488E-01 0.733798616563E-01 0.780270577663E-01 0.829640289606E-01
|
|
0.882083963863E-01 0.937788084607E-01 0.996949963569E-01 0.105977832038E+00 0.112649388914E+00
|
|
0.119733005183E+00 0.127253349932E+00 0.135236492028E+00 0.143709971876E+00 0.152702876071E+00
|
|
0.162245914974E+00 0.172371503244E+00 0.183113843322E+00 0.194509011869E+00 0.206595049135E+00
|
|
0.219412051213E+00 0.233002265121E+00 0.247410186622E+00 0.262682660672E+00 0.278868984351E+00
|
|
0.296021012099E+00 0.314193263058E+00 0.333443030243E+00 0.353830491269E+00 0.375418820267E+00
|
|
0.398274300601E+00 0.422466437913E+00 0.448068072985E+00 0.475155493799E+00 0.503808546149E+00
|
|
0.534110742022E+00 0.566149364926E+00 0.600015571195E+00 0.635804486255E+00 0.673615294651E+00
|
|
0.713551322603E+00 0.755720111644E+00 0.800233481818E+00 0.847207582751E+00 0.896762930753E+00
|
|
0.949024429952E+00 0.100412137532E+01 0.106218743519E+01 0.112336061085E+01 0.118778317043E+01
|
|
0.125560155414E+01 0.132696624795E+01 0.140203162221E+01 0.148095573186E+01 0.156390007452E+01
|
|
0.165102930255E+01 0.174251088504E+01 0.183851471550E+01 0.193921266088E+01 0.204477804730E+01
|
|
0.215538507789E+01 0.227120817802E+01 0.239242126298E+01 0.251919692346E+01 0.265170552381E+01
|
|
0.279011420867E+01 0.293458581307E+01 0.308527767197E+01 0.324234032508E+01 0.340591611337E+01
|
|
0.357613766419E+01 0.375312626263E+01 0.393699010730E+01 0.412782244990E+01 0.432569961881E+01
|
|
0.453067892830E+01 0.474279647631E+01 0.496206483544E+01 0.518847064357E+01 0.542197210264E+01
|
|
0.566249639630E+01 0.590993703981E+01 0.616415117815E+01 0.642495685132E+01 0.669213024926E+01
|
|
0.696540298173E+01 0.724445939280E+01 0.752893395277E+01 0.781840876485E+01 0.811241122772E+01
|
|
0.841041189930E+01 0.871182261128E+01 0.901599488806E+01 0.932221872769E+01 0.962972180604E+01
|
|
0.993766916900E+01 0.102451634802E+02 0.105512458941E+02 0.108548976258E+02 0.111550422895E+02
|
|
0.114505490776E+02 0.117402368487E+02 0.120228791932E+02 0.122972105352E+02 0.125619333284E+02
|
|
0.128157263890E+02 0.130572544031E+02 0.132851786274E+02 0.134981687915E+02 0.136949161856E+02
|
|
0.138741479021E+02 0.140346421709E+02 0.141752447053E+02 0.142948859435E+02 0.143925990426E+02
|
|
0.144675384466E+02 0.145189988165E+02 0.145464340764E+02 0.145494762911E+02 0.145279540601E+02
|
|
0.144819100754E+02 0.144116174631E+02 0.143175945000E+02 0.142006172756E+02 0.140617298541E+02
|
|
0.139022514828E+02 0.137237803973E+02 0.135281937808E+02 0.133176434656E+02 0.130945469941E+02
|
|
0.128615737127E+02 0.126216256335E+02 0.123778128777E+02 0.121334236077E+02 0.118918884611E+02
|
|
0.116567396158E+02 0.114315647424E+02 0.112199562321E+02 0.110254562247E+02 0.108514980990E+02
|
|
0.107013451993E+02 0.105780277441E+02 0.104842789392E+02 0.104224714474E+02 0.103945554940E+02
|
|
0.104019999803E+02 0.104457380787E+02 0.105261188509E+02 0.106428664650E+02 0.107950485739E+02
|
|
0.109810553375E+02 0.111985904262E+02 0.114446751063E+02 0.117156661969E+02 0.120072883403E+02
|
|
0.123146806716E+02 0.126324576675E+02 0.129547836879E+02 0.132754604353E+02 0.135880262566E+02
|
|
0.138858658570E+02 0.141623286204E+02 0.144108533738E+02 0.146250971087E+02 0.147990649096E+02
|
|
0.149272381455E+02 0.150046978514E+02 0.150272401873E+02 0.149914808792E+02 0.148949456604E+02
|
|
0.147361439184E+02 0.145146230222E+02 0.142310011589E+02 0.138869769434E+02 0.134853145736E+02
|
|
0.130298038867E+02 0.125251953152E+02 0.119771104361E+02 0.113919295512E+02 0.107766584914E+02
|
|
0.101387776172E+02 0.948607673937E+01 0.882648039325E+01 0.816786851977E+01 0.751789808208E+01
|
|
0.688383140185E+01 0.627237696758E+01 0.568954804208E+01 0.514054340518E+01 0.462965340976E+01
|
|
0.416019229115E+01 0.373445548897E+01 0.335370114778E+01 0.301815444050E+01 0.272703889800E+01
|
|
0.247864214375E+01 0.227042241254E+01 0.209915271133E+01 0.196108524690E+01 0.185211327057E+01
|
|
0.176791824930E+01 0.170410398388E+01 0.165632227651E+01 0.162039049792E+01 0.159239789355E+01
|
|
0.156879668907E+01 0.154647473459E+01 0.152280755082E+01 0.149568883051E+01 0.146353963471E+01
|
|
0.142529757935E+01 0.138038821363E+01 0.132868145424E+01 0.127043638172E+01 0.120623790056E+01
|
|
0.113692877028E+01 0.106354033029E+01 0.987224901990E+00 0.909192430817E+00 0.830653408453E+00
|
|
0.752769594487E+00 0.676613552080E+00 0.603137226272E+00 0.533150059459E+00 0.467305757863E+00
|
|
0.406097247568E+00 0.349858808253E+00 0.298774251010E+00 0.252889905423E+00 0.212131146071E+00
|
|
0.176321213746E+00 0.145201164554E+00 0.118449901408E+00 0.957033987459E-01 0.765724107762E-01
|
|
0.606581439704E-01 0.475655635522E-01 0.369141795189E-01 0.283463108152E-01 0.215329501372E-01
|
|
0.161774436857E-01 0.120172609460E-01 0.882416332923E-02 0.640309270423E-02 0.459009673712E-02
|
|
0.324959060897E-02 0.227122611334E-02 0.156660085739E-02 0.106599544319E-02 0.715279327774E-03
|
|
0.473080968207E-03 0.308278235742E-03 0.197832679455E-03 0.124966432756E-03 0.776628983287E-04
|
|
0.474608920683E-04 0.285056012607E-04 0.168174237951E-04 0.974047170179E-05 0.553530746392E-05
|
|
0.308452750710E-05 0.168445179187E-05 0.900914021445E-06 0.471615656713E-06 0.241485666403E-06
|
|
0.120865671494E-06 0.590913932581E-07 0.281998081540E-07 0.131264827167E-07 0.595522139366E-08
|
|
0.263116527751E-08 0.113119551381E-08 0.472813334304E-09 0.191960288040E-09 0.756298995350E-10
|
|
0.288875416737E-10 0.106861415678E-10 0.382443365731E-11 0.132274616332E-11
|
|
kinetic energy-density
|
|
0.231440576860E+03 0.233017527304E+03 0.234656651154E+03 0.236360067320E+03 0.238129999255E+03
|
|
0.239968680293E+03 0.241878688066E+03 0.243862473197E+03 0.245922759968E+03 0.248062305006E+03
|
|
0.250284150122E+03 0.252591358689E+03 0.254987195445E+03 0.257475160012E+03 0.260058825343E+03
|
|
0.262742001160E+03 0.265528779084E+03 0.268423276195E+03 0.271430028452E+03 0.274553656875E+03
|
|
0.277799113735E+03 0.281171545484E+03 0.284676405341E+03 0.288319427840E+03 0.292106589495E+03
|
|
0.296044242355E+03 0.300139003048E+03 0.304397856779E+03 0.308828133260E+03 0.313437529823E+03
|
|
0.318234138950E+03 0.323226458228E+03 0.328423415761E+03 0.333834390751E+03 0.339469237948E+03
|
|
0.345338312675E+03 0.351452496246E+03 0.357823225852E+03 0.364462522824E+03 0.371383025900E+03
|
|
0.378598024142E+03 0.386121493155E+03 0.393968132821E+03 0.402153408585E+03 0.410693592105E+03
|
|
0.419605808962E+03 0.428908086034E+03 0.438619399450E+03 0.448759736303E+03 0.459350134825E+03
|
|
0.470412770605E+03 0.481970996157E+03 0.494049415082E+03 0.506673960748E+03 0.519871967913E+03
|
|
0.533672248944E+03 0.548105174577E+03 0.563202779813E+03 0.578998833113E+03 0.595528952501E+03
|
|
0.612830721918E+03 0.630943761118E+03 0.649909876051E+03 0.669773186020E+03 0.690580231901E+03
|
|
0.712380114714E+03 0.735224666599E+03 0.759168568912E+03 0.784269541711E+03 0.810588494275E+03
|
|
0.838189719170E+03 0.867141064027E+03 0.897514143831E+03 0.929384549168E+03 0.962832052576E+03
|
|
0.997940860507E+03 0.103479984246E+04 0.107350278645E+04 0.111414866963E+04 0.115684198445E+04
|
|
0.120169290548E+04 0.124881779755E+04 0.129833935733E+04 0.135038708306E+04 0.140509754551E+04
|
|
0.146261482296E+04 0.152309088724E+04 0.158668598250E+04 0.165356908468E+04 0.172391833905E+04
|
|
0.179792155656E+04 0.187577663819E+04 0.195769214100E+04 0.204388781569E+04 0.213459510782E+04
|
|
0.223005774345E+04 0.233053237067E+04 0.243628911518E+04 0.254761225488E+04 0.266480084126E+04
|
|
0.278816943129E+04 0.291804872798E+04 0.305478634615E+04 0.319874751926E+04 0.335031587116E+04
|
|
0.350989418321E+04 0.367790519114E+04 0.385479236024E+04 0.404102073022E+04 0.423707771779E+04
|
|
0.444347393481E+04 0.466074403137E+04 0.488944751820E+04 0.513016958561E+04 0.538352190694E+04
|
|
0.565014344045E+04 0.593070120652E+04 0.622589096521E+04 0.653643805373E+04 0.686309792501E+04
|
|
0.720665673229E+04 0.756793200343E+04 0.794777298470E+04 0.834706104408E+04 0.876670989888E+04
|
|
0.920766591448E+04 0.967090790294E+04 0.101574471747E+05 0.106683271694E+05 0.112046229329E+05
|
|
0.117674404697E+05 0.123579158079E+05 0.129772137889E+05 0.136265265883E+05 0.143070719920E+05
|
|
0.150200912147E+05 0.157668464331E+05 0.165486179287E+05 0.173667007189E+05 0.182224008137E+05
|
|
0.191170309025E+05 0.200519055459E+05 0.210283357614E+05 0.220476230550E+05 0.231110527204E+05
|
|
0.242198865362E+05 0.253753547193E+05 0.265786471157E+05 0.278309035927E+05 0.291332037133E+05
|
|
0.304865554186E+05 0.318918830175E+05 0.333500141643E+05 0.348616660494E+05 0.364274306300E+05
|
|
0.380477590445E+05 0.397229450909E+05 0.414531079176E+05 0.432381738836E+05 0.450778576597E+05
|
|
0.469716426934E+05 0.489187609738E+05 0.509181724207E+05 0.529685438465E+05 0.550682275911E+05
|
|
0.572152402496E+05 0.594072415214E+05 0.616415131843E+05 0.639149389497E+05 0.662239850047E+05
|
|
0.685646816991E+05 0.709326068327E+05 0.733228706998E+05 0.757301032874E+05 0.781484442648E+05
|
|
0.805715358019E+05 0.829925190920E+05 0.854040345942E+05 0.877982268469E+05 0.901667541143E+05
|
|
0.925008033925E+05 0.947911111560E+05 0.970279904672E+05 0.992013646521E+05 0.101300808087E+06
|
|
0.103315594157E+06 0.105234751032E+06 0.107047125012E+06 0.108741451761E+06 0.110306435373E+06
|
|
0.111730834968E+06 0.113003558818E+06 0.114113765119E+06 0.115050969282E+06 0.115805156619E+06
|
|
0.116366899566E+06 0.116727478384E+06 0.116879003834E+06 0.116814540431E+06 0.116528228521E+06
|
|
0.116015403213E+06 0.115272708319E+06 0.114298202922E+06 0.113091458389E+06 0.111653643536E+06
|
|
0.109987595427E+06 0.108097873670E+06 0.105990795702E+06 0.103674451267E+06 0.101158693955E+06
|
|
0.984551084212E+05 0.955769520698E+05 0.925390705212E+05 0.893577867402E+05 0.860507643069E+05
|
|
0.826368459525E+05 0.791358690744E+05 0.755684605796E+05 0.719558137913E+05 0.683194494520E+05
|
|
0.646809688639E+05 0.610617902161E+05 0.574828867811E+05 0.539645186582E+05 0.505259670284E+05
|
|
0.471852758271E+05 0.439590080897E+05 0.408620252896E+05 0.379072979119E+05 0.351057541106E+05
|
|
0.324661709141E+05 0.299951097172E+05 0.276968953345E+05 0.255736360060E+05 0.236252807597E+05
|
|
0.218497103314E+05 0.202428583330E+05 0.187988598660E+05 0.175102250894E+05 0.163680348521E+05
|
|
0.153621550518E+05 0.144814655158E+05 0.137140987280E+05 0.130476832655E+05 0.124695865922E+05
|
|
0.119671520057E+05 0.115279247735E+05 0.111398628455E+05 0.107915283615E+05 0.104722565263E+05
|
|
0.101722995724E+05 0.988294383023E+04 0.959659904668E+04 0.930685959464E+04 0.900853784690E+04
|
|
0.869767048331E+04 0.837149922447E+04 0.802842735568E+04 0.766795418957E+04 0.729058939104E+04
|
|
0.689774947206E+04 0.649163876913E+04 0.607511734943E+04 0.565155862382E+04 0.522469994901E+04
|
|
0.479849011729E+04 0.437693869235E+04 0.396397460907E+04 0.356331874225E+04 0.317838243468E+04
|
|
0.281219772164E+04 0.246737598647E+04 0.214608736559E+04 0.185003356625E+04 0.158039130674E+04
|
|
0.133773435186E+04 0.112198085674E+04 0.932425388503E+03 0.767866459925E+03 0.626765218417E+03
|
|
0.507364459025E+03 0.407758730987E+03 0.325943811454E+03 0.259865339958E+03 0.207469709327E+03
|
|
0.166753552510E+03 0.135808020256E+03 0.112855507957E+03 0.962777644887E+02 0.846351362375E+02
|
|
0.766772061681E+02 0.713454604591E+02 0.677689221785E+02 0.652538812801E+02 0.632690295110E+02
|
|
0.614273548564E+02 0.594660979365E+02 0.572259833532E+02 0.546307721848E+02 0.516679450281E+02
|
|
0.483711452398E+02 0.448048871636E+02 0.410514986490E+02 0.372006012473E+02 0.333409830138E+02
|
|
0.295546134582E+02 0.259126233604E+02 0.224729556813E+02 0.192793932586E+02 0.163616738882E+02
|
|
0.137364161595E+02 0.114086068989E+02 0.937342910938E+01 0.761824317671E+01 0.612456906112E+01
|
|
0.486995240990E+01 0.382963198582E+01 0.297795772186E+01 0.228953694132E+01 0.174010948427E+01
|
|
0.130716995329E+01 0.970366499726E+00 0.711711214477E+00 0.515638101734E+00 0.368942969467E+00
|
|
0.260636665884E+00 0.181740044783E+00 0.125045679000E+00 0.848674598515E-01 0.567946836478E-01
|
|
0.374624658991E-01 0.243458443627E-01 0.155811900662E-01 0.981570354625E-02 0.608380692299E-02
|
|
0.370801399136E-02 0.222120618974E-02 0.130700961296E-02 0.755029046805E-03 0.427945569102E-03
|
|
0.237843709838E-03 0.129540429253E-03 0.690965484429E-04 0.360716830435E-04 0.184183978951E-04
|
|
0.919227844048E-05 0.448109350000E-05 0.213220942817E-05 0.989570333824E-06 0.447619459152E-06
|
|
0.197187093744E-06 0.845283742446E-07 0.352299860985E-07 0.142633919102E-07 0.560441470530E-08
|
|
0.213507628996E-08 0.787830285709E-09 0.281274780402E-09 0.970584552925E-10
|
|
mkinetic energy-density pseudized
|
|
0.113647350517E-05 0.121158576470E-05 0.129166237356E-05 0.137703143751E-05 0.146804274756E-05
|
|
0.156506921331E-05 0.166850839079E-05 0.177878411149E-05 0.189634821893E-05 0.202168242006E-05
|
|
0.215530025898E-05 0.229774922114E-05 0.244961297665E-05 0.261151377173E-05 0.278411497836E-05
|
|
0.296812381237E-05 0.316429423116E-05 0.337343002297E-05 0.359638810034E-05 0.383408201120E-05
|
|
0.408748568204E-05 0.435763740847E-05 0.464564410955E-05 0.495268586325E-05 0.528002074170E-05
|
|
0.562898996602E-05 0.600102340184E-05 0.639764541798E-05 0.682048113245E-05 0.727126307117E-05
|
|
0.775183826680E-05 0.826417582679E-05 0.881037500155E-05 0.939267378597E-05 0.100134580893E-04
|
|
0.106752715111E-04 0.113808257636E-04 0.121330117825E-04 0.129349115720E-04 0.137898108335E-04
|
|
0.147012124280E-04 0.156728507290E-04 0.167087069233E-04 0.178130253239E-04 0.189903307601E-04
|
|
0.202454471180E-04 0.215835171055E-04 0.230100233241E-04 0.245308107331E-04 0.261521105989E-04
|
|
0.278805660265E-04 0.297232591793E-04 0.316877402969E-04 0.337820586321E-04 0.360147954307E-04
|
|
0.383950990930E-04 0.409327226579E-04 0.436380637646E-04 0.465222072560E-04 0.495969705972E-04
|
|
0.528749522959E-04 0.563695835235E-04 0.600951831474E-04 0.640670164003E-04 0.683013574280E-04
|
|
0.728155559701E-04 0.776281084479E-04 0.827587337513E-04 0.882284540338E-04 0.940596808476E-04
|
|
0.100276306971E-03 0.106903804308E-03 0.113969328249E-03 0.121501828945E-03 0.129532169916E-03
|
|
0.138093254517E-03 0.147220160748E-03 0.156950284984E-03 0.167323495196E-03 0.178382294306E-03
|
|
0.190171994329E-03 0.202740902037E-03 0.216140516878E-03 0.230425741989E-03 0.245655109147E-03
|
|
0.261891018590E-03 0.279199994685E-03 0.297652958497E-03 0.317325518367E-03 0.338298279699E-03
|
|
0.360657175214E-03 0.384493817038E-03 0.409905872048E-03 0.436997462038E-03 0.465879590315E-03
|
|
0.496670596501E-03 0.529496641382E-03 0.564492223805E-03 0.601800731728E-03 0.641575029695E-03
|
|
0.683978085126E-03 0.729183635999E-03 0.777376902654E-03 0.828755346638E-03 0.883529479691E-03
|
|
0.941923726197E-03 0.100417734262E-02 0.107054539771E-02 0.114129981746E-02 0.121673049914E-02
|
|
0.129714649891E-02 0.138287729794E-02 0.147427415218E-02 0.157171153129E-02 0.167558865270E-02
|
|
0.178633111697E-02 0.190439265124E-02 0.203025696785E-02 0.216443974579E-02 0.230749074299E-02
|
|
0.245999604823E-02 0.262258048180E-02 0.279591015471E-02 0.298069519699E-02 0.317769266626E-02
|
|
0.338770964834E-02 0.361160656272E-02 0.385030068633E-02 0.410476991005E-02 0.437605674336E-02
|
|
0.466527258336E-02 0.497360226581E-02 0.530230891663E-02 0.565273912375E-02 0.602632845049E-02
|
|
0.642460731283E-02 0.684920724481E-02 0.730186757744E-02 0.778444255844E-02 0.829890894196E-02
|
|
0.884737407916E-02 0.943208454258E-02 0.100554353197E-01 0.107199796131E-01 0.114284392864E-01
|
|
0.121837160007E-01 0.129889030836E-01 0.138472981823E-01 0.147624167501E-01 0.157380064224E-01
|
|
0.167780623398E-01 0.178868434809E-01 0.190688900717E-01 0.203290421410E-01 0.216724592979E-01
|
|
0.231046418120E-01 0.246314530800E-01 0.262591435713E-01 0.279943763491E-01 0.298442542691E-01
|
|
0.318163489666E-01 0.339187317485E-01 0.361600065143E-01 0.385493448398E-01 0.410965233621E-01
|
|
0.438119636188E-01 0.467067744982E-01 0.497927974728E-01 0.530826547950E-01 0.565898008477E-01
|
|
0.603285768553E-01 0.643142691703E-01 0.685631713682E-01 0.730926503959E-01 0.779212170346E-01
|
|
0.830686009534E-01 0.885558306510E-01 0.944053185945E-01 0.100640951891E+00 0.107288188841E+00
|
|
0.114374161754E+00 0.121927786409E+00 0.129979878605E+00 0.138563278215E+00 0.147712981249E+00
|
|
0.157466280399E+00 0.167862914614E+00 0.178945228252E+00 0.190758340415E+00 0.203350325076E+00
|
|
0.216772402676E+00 0.231079143870E+00 0.246328686175E+00 0.262582964286E+00 0.279907954866E+00
|
|
0.298373936685E+00 0.318055766999E+00 0.339033175100E+00 0.361391074059E+00 0.385219891652E+00
|
|
0.410615921594E+00 0.437681696168E+00 0.466526381451E+00 0.497266196330E+00 0.530024856580E+00
|
|
0.564934045303E+00 0.602133911051E+00 0.641773595031E+00 0.684011788767E+00 0.729017323659E+00
|
|
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pspotential valence only
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-0.274985134517E+03 -0.274984818494E+03 -0.274984480700E+03 -0.274984119726E+03 -0.274983734065E+03
|
|
-0.274983322113E+03 -0.274982882158E+03 -0.274982412372E+03 -0.274981910809E+03 -0.274981375392E+03
|
|
-0.274980803904E+03 -0.274980193985E+03 -0.274979543116E+03 -0.274978848610E+03 -0.274978107603E+03
|
|
-0.274977317042E+03 -0.274976473669E+03 -0.274975574014E+03 -0.274974614374E+03 -0.274973590801E+03
|
|
-0.274972499088E+03 -0.274971334747E+03 -0.274970092994E+03 -0.274968768730E+03 -0.274967356515E+03
|
|
-0.274965850553E+03 -0.274964244663E+03 -0.274962532255E+03 -0.274960706303E+03 -0.274958759319E+03
|
|
-0.274956683317E+03 -0.274954469785E+03 -0.274952109648E+03 -0.274949593231E+03 -0.274946910221E+03
|
|
-0.274944049623E+03 -0.274940999715E+03 -0.274937748002E+03 -0.274934281163E+03 -0.274930584999E+03
|
|
-0.274926644371E+03 -0.274922443142E+03 -0.274917964110E+03 -0.274913188937E+03 -0.274908098077E+03
|
|
-0.274902670690E+03 -0.274896884565E+03 -0.274890716024E+03 -0.274884139829E+03 -0.274877129075E+03
|
|
-0.274869655085E+03 -0.274861687292E+03 -0.274853193113E+03 -0.274844137819E+03 -0.274834484392E+03
|
|
-0.274824193377E+03 -0.274813222720E+03 -0.274801527598E+03 -0.274789060239E+03 -0.274775769727E+03
|
|
-0.274761601798E+03 -0.274746498619E+03 -0.274730398554E+03 -0.274713235919E+03 -0.274694940716E+03
|
|
-0.274675438349E+03 -0.274654649329E+03 -0.274632488951E+03 -0.274608866958E+03 -0.274583687177E+03
|
|
-0.274556847138E+03 -0.274528237666E+03 -0.274497742442E+03 -0.274465237548E+03 -0.274430590969E+03
|
|
-0.274393662078E+03 -0.274354301079E+03 -0.274312348415E+03 -0.274267634148E+03 -0.274219977291E+03
|
|
-0.274169185103E+03 -0.274115052343E+03 -0.274057360474E+03 -0.273995876821E+03 -0.273930353680E+03
|
|
-0.273860527370E+03 -0.273786117232E+03 -0.273706824568E+03 -0.273622331518E+03 -0.273532299872E+03
|
|
-0.273436369816E+03 -0.273334158602E+03 -0.273225259153E+03 -0.273109238583E+03 -0.272985636641E+03
|
|
-0.272853964069E+03 -0.272713700880E+03 -0.272564294545E+03 -0.272405158086E+03 -0.272235668082E+03
|
|
-0.272055162579E+03 -0.271862938903E+03 -0.271658251381E+03 -0.271440308963E+03 -0.271208272748E+03
|
|
-0.270961253423E+03 -0.270698308607E+03 -0.270418440116E+03 -0.270120591141E+03 -0.269803643367E+03
|
|
-0.269466414023E+03 -0.269107652890E+03 -0.268726039284E+03 -0.268320179019E+03 -0.267888601391E+03
|
|
-0.267429756204E+03 -0.266942010870E+03 -0.266423647629E+03 -0.265872860926E+03 -0.265287755012E+03
|
|
-0.264666341820E+03 -0.264006539201E+03 -0.263306169592E+03 -0.262562959222E+03 -0.261774537962E+03
|
|
-0.260938439947E+03 -0.260052105113E+03 -0.259112881808E+03 -0.258118030668E+03 -0.257064729951E+03
|
|
-0.255950082578E+03 -0.254771125117E+03 -0.253524839018E+03 -0.252208164402E+03 -0.250818016765E+03
|
|
-0.249351306973E+03 -0.247804964971E+03 -0.246175967671E+03 -0.244461371483E+03 -0.242658350031E+03
|
|
-0.240764237591E+03 -0.238776578803E+03 -0.236693185229E+03 -0.234512199311E+03 -0.232232166219E+03
|
|
-0.229852114020E+03 -0.227371642465E+03 -0.224791020438E+03 -0.222111291866E+03 -0.219334389343E+03
|
|
-0.216463254117E+03 -0.213501960013E+03 -0.210455837422E+03 -0.207331591064E+03 -0.204137401541E+03
|
|
-0.200882994520E+03 -0.197579651256E+03 -0.194240117561E+03 -0.190878342141E+03 -0.187508937641E+03
|
|
-0.184146213802E+03 -0.180802608675E+03 -0.177486414473E+03 -0.174198999609E+03 -0.170932418256E+03
|
|
-0.167669274587E+03 -0.164387147844E+03 -0.161067995298E+03 -0.157706695405E+03 -0.154302297818E+03
|
|
-0.150811752781E+03 -0.147092918443E+03 -0.143048561332E+03 -0.139590136833E+03 -0.136198609555E+03
|
|
-0.132834685140E+03 -0.129497752420E+03 -0.126206492128E+03 -0.122959442817E+03 -0.119748444671E+03
|
|
-0.116557706210E+03 -0.113393359994E+03 -0.110284649744E+03 -0.107224587140E+03 -0.104217609919E+03
|
|
-0.101268017609E+03 -0.983799282867E+02 -0.955568585746E+02 -0.928014936345E+02 -0.901156389487E+02
|
|
-0.875003091969E+02 -0.849558697783E+02 -0.824821793056E+02 -0.800786968412E+02 -0.777445454925E+02
|
|
-0.754785328647E+02 -0.732791438671E+02 -0.711445211223E+02 -0.690724618693E+02 -0.670604433269E+02
|
|
-0.651056946260E+02 -0.632053127681E+02 -0.613564095640E+02 -0.595562674235E+02 -0.578024792218E+02
|
|
-0.560930521464E+02 -0.544264653678E+02 -0.528016801053E+02 -0.512181064974E+02 -0.496755437575E+02
|
|
-0.481740784159E+02 -0.467139897118E+02 -0.452956275586E+02 -0.439192959068E+02 -0.425851418857E+02
|
|
-0.412930623061E+02 -0.400426381607E+02 -0.388331054272E+02 -0.376633654201E+02
|
|
core charge-density (pseudized)
|
|
0.159798441073E-07 0.170359903283E-07 0.181619397854E-07 0.193623059417E-07 0.206420071753E-07
|
|
0.220062869316E-07 0.234607352077E-07 0.250113114573E-07 0.266643690083E-07 0.284266810954E-07
|
|
0.303054686128E-07 0.323084297006E-07 0.344437712873E-07 0.367202427174E-07 0.391471715999E-07
|
|
0.417345020281E-07 0.444928353243E-07 0.474334734772E-07 0.505684654512E-07 0.539106565553E-07
|
|
0.574737410758E-07 0.612723183869E-07 0.653219527705E-07 0.696392371886E-07 0.742418612720E-07
|
|
0.791486838012E-07 0.843798099783E-07 0.899566738061E-07 0.959021259118E-07 0.102240527175E-06
|
|
0.108997848542E-06 0.116201777444E-06 0.123881831237E-06 0.132069478151E-06 0.140798266225E-06
|
|
0.150103960767E-06 0.160024690899E-06 0.170601105788E-06 0.181876541199E-06 0.193897197060E-06
|
|
0.206712326762E-06 0.220374438967E-06 0.234939512759E-06 0.250467227010E-06 0.267021204910E-06
|
|
0.284669274653E-06 0.303483747357E-06 0.323541713351E-06 0.344925358042E-06 0.367722298661E-06
|
|
0.392025943267E-06 0.417935873472E-06 0.445558252465E-06 0.475006260006E-06 0.506400556164E-06
|
|
0.539869775707E-06 0.575551055170E-06 0.613590594750E-06 0.654144257346E-06 0.697378207189E-06
|
|
0.743469590674E-06 0.792607262198E-06 0.844992557963E-06 0.900840120927E-06 0.960378780270E-06
|
|
0.102385248899E-05 0.109152132348E-05 0.116366254913E-05 0.124057175638E-05 0.132256407190E-05
|
|
0.140997544972E-05 0.150316404778E-05 0.160251169540E-05 0.170842545781E-05 0.182133930397E-05
|
|
0.194171588472E-05 0.207004842841E-05 0.220686276180E-05 0.235271946453E-05 0.250821616601E-05
|
|
0.267398999406E-05 0.285072018544E-05 0.303913086884E-05 0.323999403187E-05 0.345413268408E-05
|
|
0.368242422905E-05 0.392580405936E-05 0.418526938908E-05 0.446188333962E-05 0.475677929554E-05
|
|
0.507116554833E-05 0.540633024695E-05 0.576364667565E-05 0.614457888055E-05 0.655068766805E-05
|
|
0.698363699969E-05 0.744520080961E-05 0.793727027251E-05 0.846186155199E-05 0.902112406089E-05
|
|
0.961734926752E-05 0.102529800839E-04 0.109306208742E-04 0.116530481249E-04 0.124232218200E-04
|
|
0.132442975673E-04 0.141196395273E-04 0.150528341947E-04 0.160477050926E-04 0.171083284356E-04
|
|
0.182390498298E-04 0.194445020745E-04 0.207296241419E-04 0.220996814094E-04 0.235602872295E-04
|
|
0.251174259252E-04 0.267774773033E-04 0.285472427892E-04 0.304339732869E-04 0.324453988801E-04
|
|
0.345897604960E-04 0.368758436600E-04 0.393130144807E-04 0.419112580123E-04 0.446812191511E-04
|
|
0.476342462322E-04 0.507824375081E-04 0.541386906947E-04 0.577167557916E-04 0.615312913897E-04
|
|
0.655979246981E-04 0.699333155340E-04 0.745552245391E-04 0.794825859000E-04 0.847355848693E-04
|
|
0.903357404055E-04 0.963059932682E-04 0.102670799928E-03 0.109456232677E-03 0.116690086341E-03
|
|
0.124401992044E-03 0.132623538467E-03 0.141388401120E-03 0.150732480134E-03 0.160694047141E-03
|
|
0.171313901852E-03 0.182635538953E-03 0.194705326001E-03 0.207572693061E-03 0.221290334836E-03
|
|
0.235914426112E-03 0.251504851412E-03 0.268125449774E-03 0.285844275642E-03 0.304733876955E-03
|
|
0.324871591526E-03 0.346339862938E-03 0.369226577220E-03 0.393625421677E-03 0.419636267301E-03
|
|
0.447365576336E-03 0.476926836617E-03 0.508441024434E-03 0.542037097803E-03 0.577852522090E-03
|
|
0.616033830137E-03 0.656737219096E-03 0.700129186389E-03 0.746387207307E-03 0.795700456976E-03
|
|
0.848270579535E-03 0.904312507604E-03 0.964055335270E-03 0.102774324806E-02 0.109563651355E-02
|
|
0.116801253654E-02 0.124516698285E-02 0.132741497627E-02 0.141509237323E-02 0.150855712010E-02
|
|
0.160819069855E-02 0.171439966432E-02 0.182761728551E-02 0.194830528653E-02 0.207695570433E-02
|
|
0.221409286408E-02 0.236027548151E-02 0.251609890004E-02 0.268219747073E-02 0.285924708404E-02
|
|
0.304796786265E-02 0.324912702499E-02 0.346354192994E-02 0.369208331349E-02 0.393567872878E-02
|
|
0.419531620165E-02 0.447204811409E-02 0.476699532907E-02 0.508135157046E-02 0.541638807254E-02
|
|
0.577345851425E-02 0.615400425396E-02 0.655955988113E-02 0.699175910183E-02 0.745234097577E-02
|
|
0.794315652299E-02 0.846617571890E-02 0.902349489671E-02 0.961734457698E-02 0.102500977439E-01
|
|
0.109242785884E-01 0.116425717385E-01 0.124078319958E-01 0.132230945993E-01 0.140915860344E-01
|
|
0.150167354056E-01 0.160021863908E-01 0.170518097914E-01 0.181697166934E-01 0.193602722490E-01
|
|
0.206281100884E-01 0.219781473643E-01 0.234156004296E-01 0.249460011431E-01 0.265752137887E-01
|
|
0.283094525896E-01 0.301552997869E-01 0.321197242434E-01 0.342101005178E-01 0.364342283441E-01
|
|
0.388003524302E-01 0.413171824722E-01 0.439939132588E-01 0.468402447116E-01 0.498664016825E-01
|
|
0.530831532897E-01 0.565018315409E-01 0.601343489462E-01 0.639932147730E-01 0.680915495417E-01
|
|
0.724430972986E-01 0.770622351283E-01 0.819639792939E-01 0.871639873022E-01 0.926785550929E-01
|
|
0.985246084441E-01 0.104719687564E+00 0.111281923704E+00 0.118230006494E+00 0.125583140518E+00
|
|
0.133360989506E+00 0.141583606306E+00 0.150271346610E+00 0.159444764203E+00 0.169124485258E+00
|
|
0.179331058986E+00 0.190084781696E+00 0.201405491090E+00 0.213312327346E+00 0.225823457359E+00
|
|
0.238955758235E+00 0.252724456013E+00 0.267142715401E+00 0.282221176256E+00 0.297967432556E+00
|
|
0.314385449712E+00 0.331474916337E+00 0.349230527039E+00 0.367641193460E+00 0.386689181740E+00
|
|
0.406349175869E+00 0.426587268063E+00 0.447359879509E+00 0.468612617529E+00 0.490279078649E+00
|
|
0.512279611223E+00 0.534520056277E+00 0.556890491270E+00 0.579264008487E+00 0.601495568013E+00
|
|
0.623420974572E+00 0.644856038121E+00 0.665595989778E+00 0.685415237344E+00 0.704067558120E+00
|
|
0.721286840396E+00 0.736788498376E+00 0.750271697427E+00 0.761422536209E+00 0.769918337884E+00
|
|
0.775433202078E+00 0.777644960057E+00 0.776243654468E+00 0.770941628211E+00 0.761485250106E+00
|
|
0.747668223190E+00 0.729346309224E+00 0.706453155140E+00 0.679016718615E+00 0.647175556961E+00
|
|
0.611193964443E+00 0.571474619935E+00 0.528567046773E+00 0.483169805084E+00 0.436123959120E+00
|
|
0.388395027813E+00 0.341040392117E+00 0.295159074581E+00 0.251821024465E+00 0.211973658557E+00
|
|
0.176324568135E+00 0.145201164554E+00 0.118449901408E+00 0.957033987459E-01 0.765724107762E-01
|
|
0.606581439704E-01 0.475655635522E-01 0.369141795189E-01 0.283463108152E-01 0.215329501372E-01
|
|
0.161774436857E-01 0.120172609460E-01 0.882416332923E-02 0.640309270423E-02 0.459009673712E-02
|
|
0.324959060897E-02 0.227122611334E-02 0.156660085739E-02 0.106599544319E-02 0.715279327774E-03
|
|
0.473080968207E-03 0.308278235742E-03 0.197832679455E-03 0.124966432756E-03 0.776628983287E-04
|
|
0.474608920683E-04 0.285056012607E-04 0.168174237951E-04 0.974047170179E-05 0.553530746392E-05
|
|
0.308452750710E-05 0.168445179187E-05 0.900914021445E-06 0.471615656713E-06 0.241485666403E-06
|
|
0.120865671494E-06 0.590913932581E-07 0.281998081540E-07 0.131264827167E-07 0.595522139366E-08
|
|
0.263116527751E-08 0.113119551381E-08 0.472813334304E-09 0.191960288040E-09 0.756298995350E-10
|
|
0.288875416737E-10 0.106861415678E-10 0.382443365731E-11 0.132274616332E-11
|
|
pseudo wavefunction
|
|
0.127269978815E-07 0.135681556963E-07 0.144649076482E-07 0.154209280870E-07 0.164401342092E-07
|
|
0.175267021080E-07 0.186850838846E-07 0.199200258905E-07 0.212365881746E-07 0.226401652167E-07
|
|
0.241365080308E-07 0.257317477290E-07 0.274324206434E-07 0.292454951078E-07 0.311784000101E-07
|
|
0.332390552308E-07 0.354359040946E-07 0.377779479656E-07 0.402747831295E-07 0.429366401136E-07
|
|
0.457744256052E-07 0.487997671405E-07 0.520250607474E-07 0.554635217369E-07 0.591292388517E-07
|
|
0.630372319927E-07 0.672035137622E-07 0.716451550736E-07 0.763803550976E-07 0.814285158313E-07
|
|
0.868103215964E-07 0.925478237905E-07 0.986645312405E-07 0.105185506528E-06 0.112137468679E-06
|
|
0.119548902646E-06 0.127450176016E-06 0.135873663446E-06 0.144853879308E-06 0.154427619111E-06
|
|
0.164634110268E-06 0.175515172824E-06 0.187115390807E-06 0.199482294913E-06 0.212666557252E-06
|
|
0.226722198972E-06 0.241706811607E-06 0.257681793052E-06 0.274712599132E-06 0.292869011800E-06
|
|
0.312225425065E-06 0.332861149807E-06 0.354860738749E-06 0.378314332899E-06 0.403318030895E-06
|
|
0.429974282758E-06 0.458392309666E-06 0.488688551478E-06 0.520987143834E-06 0.555420426781E-06
|
|
0.592129487023E-06 0.631264736009E-06 0.672986526221E-06 0.717465808204E-06 0.764884831007E-06
|
|
0.815437888931E-06 0.869332117625E-06 0.926788342794E-06 0.988041985002E-06 0.105334402428E-05
|
|
0.112296202849E-05 0.119718124962E-05 0.127630579260E-05 0.136065986130E-05 0.145058908691E-05
|
|
0.154646194413E-05 0.164867126094E-05 0.175763582810E-05 0.187380211517E-05 0.199764609975E-05
|
|
0.212967521777E-05 0.227043044263E-05 0.242048850171E-05 0.258046423942E-05 0.275101313641E-05
|
|
0.293283399527E-05 0.312667180377E-05 0.333332078721E-05 0.355362766268E-05 0.378849510825E-05
|
|
0.403888546150E-05 0.430582466246E-05 0.459040645715E-05 0.489379687895E-05 0.521723902608E-05
|
|
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ae wavefunction
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0.145730427644E+01 0.144989378493E+01 0.143735744294E+01 0.141988726759E+01 0.139771405430E+01
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0.118276094010E+01 0.113656593382E+01 0.108842778216E+01 0.103873917624E+01 0.987888750124E+00
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0.936257070260E+00 0.884212872931E+00 0.832109591206E+00 0.780282216024E+00 0.729044531462E+00
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0.678686762411E+00 0.629473665263E+00 0.581643076730E+00 0.535404920577E+00 0.490940653690E+00
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0.268013866419E+00 0.238706722014E+00 0.211648221870E+00 0.186793086209E+00 0.164079011179E+00
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0.143429081820E+00 0.124754214631E+00 0.107955542172E+00 0.929266773937E-01 0.795558241981E-01
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0.677277223858E-01 0.573254267313E-01 0.482319229867E-01 0.403315819915E-01 0.335114505382E-01
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0.269619838689E-02 0.203964763234E-02 0.152848690793E-02 0.113435339791E-02 0.833463427743E-03
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0.104327717905E-03 0.707873189123E-04 0.474129290845E-04 0.313354354175E-04
|
|
pseudo wavefunction
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0.114357856149E+00 0.153378385531E+00 0.196608914856E+00 0.244159563028E+00 0.296082896935E+00
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0.352361168861E+00 0.412893033444E+00 0.477480251982E+00 0.545815079963E+00 0.617469249414E+00
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0.691885695504E+00 0.768374426155E+00 0.846114177110E+00 0.924161707434E+00 0.100147073619E+01
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0.107692255335E+01 0.114937019767E+01 0.121777590195E+01 0.128146380682E+01 0.133983083971E+01
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0.139225799523E+01 0.143811017074E+01 0.147673655800E+01 0.150747217286E+01 0.152964110359E+01
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
ae wavefunction
|
|
0.153439850223E-05 0.162621488019E-05 0.172314042090E-05 0.182548279514E-05 0.193356727473E-05
|
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0.204773781328E-05 0.216835819950E-05 0.229581327060E-05 0.243051020894E-05 0.257287990433E-05
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0.272337841417E-05 0.288248850215E-05 0.305072127347E-05 0.322861791058E-05 0.341675152220E-05
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0.361572908788E-05 0.382619355125E-05 0.404882601061E-05 0.428434807311E-05 0.453352433669E-05
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0.479716503600E-05 0.507612884822E-05 0.537132587610E-05 0.568372081932E-05 0.601433633684E-05
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0.636425662926E-05 0.673463123869E-05 0.712667908930E-05 0.754169278305E-05 0.798104316299E-05
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0.844618416606E-05 0.893865797984E-05 0.946010052608E-05 0.100122472888E-04 0.105969395122E-04
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0.112161307890E-04 0.118718940672E-04 0.125664290990E-04 0.133020703634E-04 0.140812954900E-04
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0.149067342182E-04 0.157811779250E-04 0.167075897581E-04 0.176891154133E-04 0.187290945971E-04
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0.198310732187E-04 0.209988163580E-04 0.222363220583E-04 0.235478359990E-04 0.249378671007E-04
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0.264112041250E-04 0.279729333338E-04 0.296284572695E-04 0.313835147343E-04 0.332442020417E-04
|
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0.352169956229E-04 0.373087760674E-04 0.395268537024E-04 0.418789957926E-04 0.443734554750E-04
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0.470190025338E-04 0.498249561316E-04 0.528012196190E-04 0.559583175562E-04 0.593074350906E-04
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0.628604598209E-04 0.666300263262E-04 0.706295635137E-04 0.748733449602E-04 0.793765424429E-04
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0.841552828533E-04 0.892267087039E-04 0.946090424503E-04 0.100321654875E-03 0.106385137768E-03
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0.112821381182E-03 0.119653655548E-03 0.126906698925E-03 0.134606809733E-03 0.142781945291E-03
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0.151461826486E-03 0.160678049019E-03 0.170464201522E-03 0.180855991085E-03 0.191891376540E-03
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0.203610709984E-03 0.216056887133E-03 0.229275506901E-03 0.243315040811E-03 0.258227012871E-03
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0.274066190468E-03 0.290890786927E-03 0.308762676483E-03 0.327747622342E-03 0.347915518610E-03
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0.369340646867E-03 0.392101948298E-03 0.416283312198E-03 0.441973881850E-03 0.469268378691E-03
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0.498267445901E-03 0.529078012395E-03 0.561813678445E-03 0.596595124082E-03 0.633550541543E-03
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0.672816093090E-03 0.714536395572E-03 0.758865033142E-03 0.805965099681E-03 0.856009772464E-03
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0.909182918702E-03 0.965679736690E-03 0.102570743331E-02 0.108948593975E-02 0.115724866735E-02
|
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0.122924330555E-02 0.130573266398E-02 0.138699556091E-02 0.147332776007E-02 0.156504295833E-02
|
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0.166247382631E-02 0.176597310455E-02 0.187591475742E-02 0.199269518756E-02 0.211673451300E-02
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0.224847790995E-02 0.238839702347E-02 0.253699144892E-02 0.269479028666E-02 0.286235377263E-02
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0.304027498743E-02 0.322918164647E-02 0.342973797359E-02 0.364264666069E-02 0.386865091551E-02
|
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0.410853659987E-02 0.436313446024E-02 0.463332245256E-02 0.492002816268E-02 0.522423132385E-02
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0.554696643213E-02 0.588932546013E-02 0.625246066940E-02 0.663758752082E-02 0.704598768215E-02
|
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0.747901213094E-02 0.793808435052E-02 0.842470361576E-02 0.894044836434E-02 0.948697964856E-02
|
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0.100660446610E-01 0.106794803264E-01 0.113292169516E-01 0.120172819206E-01 0.127458034252E-01
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0.135170142155E-01 0.143332553530E-01 0.151969799500E-01 0.161107568724E-01 0.170772743835E-01
|
|
0.180993437003E-01 0.191799024355E-01 0.203220178894E-01 0.215288901561E-01 0.228038550042E-01
|
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0.241503864852E-01 0.255720992222E-01 0.270727503249E-01 0.286562408696E-01 0.303266168836E-01
|
|
0.320880697601E-01 0.339449360311E-01 0.359016964141E-01 0.379629740449E-01 0.401335318010E-01
|
|
0.424182686141E-01 0.448222146608E-01 0.473505253171E-01 0.500084737504E-01 0.528014420187E-01
|
|
0.557349105377E-01 0.588144457689E-01 0.620456859754E-01 0.654343248838E-01 0.689860930857E-01
|
|
0.727067370048E-01 0.766019952503E-01 0.806775721733E-01 0.849391084390E-01 0.893921484250E-01
|
|
0.940421042547E-01 0.988942162767E-01 0.103953509803E+00 0.109224747922E+00 0.114712380217E+00
|
|
0.120420487217E+00 0.126352720439E+00 0.132512237879E+00 0.138901634852E+00 0.145522870070E+00
|
|
0.152377186936E+00 0.159465029994E+00 0.166785956580E+00 0.174338543730E+00 0.182120290461E+00
|
|
0.190127515603E+00 0.198355251440E+00 0.206797133463E+00 0.215445286670E+00 0.224290208906E+00
|
|
0.233320651865E+00 0.242523500497E+00 0.251883651687E+00 0.261383893221E+00 0.271004784172E+00
|
|
0.280724537984E+00 0.290518909603E+00 0.300361088026E+00 0.310221595578E+00 0.320068195021E+00
|
|
0.329865805341E+00 0.339576426637E+00 0.349159074271E+00 0.358569722473E+00 0.367761257953E+00
|
|
0.376683445228E+00 0.385282907009E+00 0.393503124951E+00 0.401284467846E+00 0.408564255482E+00
|
|
0.415276866395E+00 0.421353896468E+00 0.426724372744E+00 0.431315023443E+00 0.435050602186E+00
|
|
0.437854262757E+00 0.439647981011E+00 0.440353022298E+00 0.439890454281E+00 0.438181706140E+00
|
|
0.435149174988E+00 0.430716879462E+00 0.424811159488E+00 0.417361420257E+00 0.408300917691E+00
|
|
0.397567582201E+00 0.385104876860E+00 0.370862685687E+00 0.354798226886E+00 0.336876985068E+00
|
|
0.317073655490E+00 0.295373092118E+00 0.271771250043E+00 0.246276111400E+00 0.218908582351E+00
|
|
0.189703347347E+00 0.158709665356E+00 0.125992091641E+00 0.916311079505E-01 0.557236437097E-01
|
|
0.183834714700E-01 -0.202585388948E-01 -0.600543209727E-01 -0.100838679841E+00 -0.142429539745E+00
|
|
-0.184628387440E+00 -0.227220936121E+00 -0.269978049160E+00 -0.312656976556E+00 -0.355002953871E+00
|
|
-0.396751155015E+00 -0.437628833064E+00 -0.477357226860E+00 -0.515652595834E+00 -0.552225921813E+00
|
|
-0.586781662697E+00 -0.619017196531E+00 -0.648625053771E+00 -0.675298457800E+00 -0.698738151875E+00
|
|
-0.718657978606E+00 -0.734788488108E+00 -0.746879365976E+00 -0.754701569786E+00 -0.758049570388E+00
|
|
-0.756743717855E+00 -0.750632583445E+00 -0.739595091906E+00 -0.723542285342E+00 -0.702418625057E+00
|
|
-0.676202798111E+00 -0.644908047847E+00 -0.608582074001E+00 -0.567306562981E+00 -0.521196409036E+00
|
|
-0.470398687462E+00 -0.415091436265E+00 -0.355482294946E+00 -0.291807047170E+00 -0.224328104838E+00
|
|
-0.153332969296E+00 -0.791326984631E-01 -0.206040810010E-02 0.775301669493E-01 0.159266024353E+00
|
|
0.242756130380E+00 0.327592510530E+00 0.413351165363E+00 0.499592786951E+00 0.585863260571E+00
|
|
0.671693953609E+00 0.756601812736E+00 0.840089312022E+00 0.921644310624E+00 0.100073988069E+01
|
|
0.107683415354E+01 0.114937019767E+01 0.121777590195E+01 0.128146380682E+01 0.133983083971E+01
|
|
0.139225799523E+01 0.143811017074E+01 0.147673655800E+01 0.150747217286E+01 0.152964110359E+01
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
pseudo wavefunction
|
|
0.425651899470E-12 0.468540186333E-12 0.515749856817E-12 0.567716329487E-12 0.624918895275E-12
|
|
0.687885138018E-12 0.757195800405E-12 0.833490140215E-12 0.917471826240E-12 0.100991542828E-11
|
|
0.111167356106E-11 0.122368474798E-11 0.134698207714E-11 0.148270272967E-11 0.163209846797E-11
|
|
0.179654718088E-11 0.197756559198E-11 0.217682324853E-11 0.239615791979E-11 0.263759254693E-11
|
|
0.290335390076E-11 0.319589311944E-11 0.351790831548E-11 0.387236946069E-11 0.426254577845E-11
|
|
0.469203589599E-11 0.516480103484E-11 0.568520154548E-11 0.625803712321E-11 0.688859107607E-11
|
|
0.758267905327E-11 0.834670268332E-11 0.918770861679E-11 0.101134535181E-10 0.111324756058E-10
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|
0.122541734014E-10 0.134888924124E-10 0.148480205498E-10 0.163440931599E-10 0.179909086384E-10
|
|
0.198036556945E-10 0.217990534370E-10 0.239955055763E-10 0.264132701633E-10 0.290746464305E-10
|
|
0.320041804601E-10 0.352288915737E-10 0.387785215341E-10 0.426858088556E-10 0.469867907537E-10
|
|
0.517211355191E-10 0.569325083812E-10 0.626689742357E-10 0.689834409508E-10 0.759341473402E-10
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|
0.835852003036E-10 0.920071660899E-10 0.101277721134E-09 0.111482368472E-09 0.122715226343E-09
|
|
0.135079896245E-09 0.148690418464E-09 0.163672323868E-09 0.180163791693E-09 0.198316923976E-09
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|
0.218299148402E-09 0.240294762501E-09 0.264506633435E-09 0.291158069055E-09 0.320494877483E-09
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|
0.352787634214E-09 0.388334177647E-09 0.427462356071E-09 0.470533051423E-09 0.517943507722E-09
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|
0.570130994872E-09 0.627576841623E-09 0.690810874886E-09 0.760416306357E-09 0.837035111497E-09
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|
0.921373950498E-09 0.101421068584E-08 0.111640155654E-08 0.122888907526E-08 0.135271072117E-08
|
|
0.148900850859E-08 0.163903951984E-08 0.180418749932E-08 0.198597561583E-08 0.218608051074E-08
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|
0.240634776166E-08 0.264880890422E-08 0.291570016889E-08 0.320948310573E-08 0.353286728718E-08
|
|
0.388883529844E-08 0.428067024567E-08 0.471198603606E-08 0.518676070863E-08 0.570937312351E-08
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|
0.628464334787E-08 0.691787711105E-08 0.761491473885E-08 0.838218501829E-08 0.922676448965E-08
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|
0.101564427125E-07 0.111797941080E-07 0.123062570390E-07 0.135462208592E-07 0.149111217319E-07
|
|
0.164135481037E-07 0.180673568048E-07 0.198878008478E-07 0.218916701018E-07 0.240974461412E-07
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|
0.265254726959E-07 0.291981432742E-07 0.321401076911E-07 0.353784994038E-07 0.389431857528E-07
|
|
0.428670434149E-07 0.471862616094E-07 0.519406758528E-07 0.571741353396E-07 0.629349073378E-07
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|
0.692761223270E-07 0.762562639844E-07 0.839397085373E-07 0.923973184534E-07 0.101707095947E-06
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|
0.111954902320E-06 0.123235249780E-06 0.135652173027E-06 0.149320188651E-06 0.164365351176E-06
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|
0.180926415506E-06 0.199156116471E-06 0.219222577273E-06 0.241310859825E-06 0.265624671268E-06
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|
0.292388242395E-06 0.321848395305E-06 0.354276819337E-06 0.389972576263E-06 0.429264857841E-06
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|
0.472516021128E-06 0.520124929528E-06 0.572530630380E-06 0.630216402949E-06 0.693714214146E-06
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0.763609623011E-06 0.840547179156E-06 0.925236364899E-06 0.101845813582E-05 0.112107212002E-05
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0.123402454229E-05 0.135835694634E-05 0.149521579524E-05 0.164586303852E-05 0.181168774332E-05
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0.199421889646E-05 0.219513949548E-05 0.241630205819E-05 0.265974569343E-05 0.292771489027E-05
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|
0.322268019827E-05 0.354736098914E-05 0.390475050912E-05 0.429814345226E-05 0.473116630821E-05
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0.520781076336E-05 0.573247046212E-05 0.630998146613E-05 0.694566678286E-05 0.764538537228E-05
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|
0.841558608162E-05 0.926336700262E-05 0.101965407961E-04 0.112237065820E-04 0.123543290551E-04
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0.135988255485E-04 0.149686618458E-04 0.164764576141E-04 0.181361024269E-04 0.199628834338E-04
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|
0.219736258453E-04 0.241868475150E-04 0.266229290288E-04 0.293043008537E-04 0.322556492484E-04
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|
0.355041428134E-04 0.390796817379E-04 0.430151720105E-04 0.473468270819E-04 0.521144997149E-04
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|
0.573620470271E-04 0.631377320302E-04 0.694946652912E-04 0.764912907019E-04 0.841919197326E-04
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|
0.926673189745E-04 0.101995356247E-03 0.112261711061E-03 0.123560655793E-03 0.135995914546E-03
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|
0.149681607340E-03 0.164743288035E-03 0.181319085172E-03 0.199560955830E-03 0.219636063535E-03
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|
0.241728292350E-03 0.266039910376E-03 0.292793397211E-03 0.322233451228E-03 0.354629194060E-03
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|
0.390276591294E-03 0.429501110129E-03 0.472660636688E-03 0.520148677748E-03 0.572397873896E-03
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|
0.629883853568E-03 0.693129460086E-03 0.762709386611E-03 0.839255257048E-03 0.923461194208E-03
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|
0.101608992010E-02 0.111797943700E-02 0.123005034206E-02 0.135331383243E-02 0.148888046260E-02
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|
0.163796972051E-02 0.180192049388E-02 0.198220250405E-02 0.218042878971E-02 0.239836932922E-02
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|
0.263796589577E-02 0.290134824616E-02 0.319085174985E-02 0.350903657127E-02 0.385870852428E-02
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|
0.424294172354E-02 0.466510316276E-02 0.512887935449E-02 0.563830517008E-02 0.619779502076E-02
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|
0.681217652220E-02 0.748672678390E-02 0.822721146129E-02 0.903992670240E-02 0.993174411043E-02
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|
0.109101588289E-01 0.119833408361E-01 0.131601895077E-01 0.144503914732E-01 0.158644817443E-01
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|
0.174139080425E-01 0.191110981795E-01 0.209695302635E-01 0.230038054018E-01 0.252297224479E-01
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|
0.276643541940E-01 0.303261242400E-01 0.332348835645E-01 0.364119855839E-01 0.398803582118E-01
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|
0.436645711080E-01 0.477908959393E-01 0.522873570535E-01 0.571837694910E-01 0.625117607240E-01
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|
0.683047719096E-01 0.745980337839E-01 0.814285115934E-01 0.888348126728E-01 0.968570494351E-01
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|
0.105536649653E+00 0.114916104999E+00 0.125038647891E+00 0.135947845822E+00 0.147687101506E+00
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|
0.160299046564E+00 0.173824815932E+00 0.188303190080E+00 0.203769592350E+00 0.220254929570E+00
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|
0.237784265628E+00 0.256375320207E+00 0.276036788493E+00 0.296766482745E+00 0.318549303363E+00
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|
0.341355055827E+00 0.365136140966E+00 0.389825159576E+00 0.415332488927E+00 0.441543908035E+00
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|
0.468318371008E+00 0.495486052843E+00 0.522846819464E+00 0.550169302368E+00 0.577190786705E+00
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|
0.603618147621E+00 0.629130090221E+00 0.653380959522E+00 0.676006382972E+00 0.696630983102E+00
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|
0.714878343957E+00 0.730383323390E+00 0.742806664866E+00 0.751851667859E+00 0.757282417557E+00
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|
0.758942747746E+00 0.756774716621E+00 0.750834923799E+00 0.741306511146E+00 0.728504210870E+00
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|
0.712869394903E+00 0.694951830475E+00 0.675374878039E+00 0.654781329245E+00 0.633758147112E+00
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0.612740218989E+00 0.591901583224E+00 0.571239019301E+00 0.550774067649E+00 0.530527704087E+00
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0.510516418152E+00 0.490753025390E+00 0.471247615592E+00 0.452008507828E+00 0.433043126694E+00
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0.414358748332E+00 0.395963105469E+00 0.377864861504E+00 0.360073970287E+00 0.342601933536E+00
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0.325461959624E+00 0.308669015467E+00 0.292239758303E+00 0.276192328918E+00 0.260545999053E+00
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0.245320675653E+00 0.230536286555E+00 0.216212091256E+00 0.202365974995E+00 0.189013791412E+00
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0.176168812252E+00 0.163841330757E+00 0.152038444285E+00 0.140764015824E+00 0.130018832695E+00
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0.119800861788E+00 0.110105646304E+00 0.100926743230E+00 0.922561722859E-01 0.840848291611E-01
|
|
0.764028249098E-01 0.691997247269E-01 0.624646737972E-01 0.561864138687E-01
|
|
ae wavefunction
|
|
0.127888298192E-09 0.140070296992E-09 0.153284467912E-09 0.167628665220E-09 0.183209243702E-09
|
|
0.200141867411E-09 0.218552392473E-09 0.238577827355E-09 0.260367382362E-09 0.284083611745E-09
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0.309903663591E-09 0.338020642102E-09 0.368645095832E-09 0.402006643401E-09 0.438355751582E-09
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0.477965673671E-09 0.521134575856E-09 0.568187853176E-09 0.619480669637E-09 0.675400730865E-09
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0.736371319581E-09 0.802854614646E-09 0.875355322982E-09 0.954424654336E-09 0.104066466831E-08
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0.113473303538E-08 0.123734824548E-08 0.134929531066E-08 0.147143200869E-08 0.160469571826E-08
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|
0.175011090448E-08 0.190879731555E-08 0.208197896064E-08 0.227099394281E-08 0.247730523094E-08
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|
0.270251246005E-08 0.294836486031E-08 0.321677542348E-08 0.350983642666E-08 0.382983644493E-08
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|
0.417927899724E-08 0.456090298385E-08 0.497770508964E-08 0.543296434396E-08 0.593026904710E-08
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|
0.647354629304E-08 0.706709434275E-08 0.771561812297E-08 0.842426815943E-08 0.919868327472E-08
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|
0.100450374214E-07 0.109700910553E-07 0.119812474871E-07 0.130866147049E-07 0.142950731998E-07
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|
0.156163503836E-07 0.170611022380E-07 0.186410029152E-07 0.203688430546E-07 0.222586376800E-07
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0.243257446138E-07 0.265869944365E-07 0.290608331251E-07 0.317674786150E-07 0.347290926582E-07
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0.379699694574E-07 0.415167427502E-07 0.453986131385E-07 0.496475976484E-07 0.542988037147E-07
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0.593907299820E-07 0.649655965553E-07 0.710697075892E-07 0.777538494078E-07 0.850737276205E-07
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|
0.930904470791E-07 0.101871038892E-06 0.111489039079E-06 0.122025123980E-06 0.133567807984E-06
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0.146214209622E-06 0.160070892896E-06 0.175254790986E-06 0.191894220692E-06 0.210129996294E-06
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0.230116652587E-06 0.252023788031E-06 0.276037539465E-06 0.302362201413E-06 0.331222004244E-06
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0.362863066563E-06 0.397555538889E-06 0.435595957464E-06 0.477309828594E-06 0.523054466102E-06
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|
0.573222106503E-06 0.628243329183E-06 0.688590811127E-06 0.754783448923E-06 0.827390883661E-06
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|
0.907038468139E-06 0.994412719134E-06 0.109026730205E-05 0.119542959950E-05 0.131080792050E-05
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|
0.143739941229E-05 0.157629874295E-05 0.172870762901E-05 0.189594529007E-05 0.207945991963E-05
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|
0.228084127011E-05 0.250183445933E-05 0.274435511599E-05 0.301050599253E-05 0.330259518626E-05
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|
0.362315612270E-05 0.397496946966E-05 0.436108716636E-05 0.478485876922E-05 0.524996033525E-05
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|
0.576042608314E-05 0.632068309661E-05 0.693558935755E-05 0.761047542387E-05 0.835119009477E-05
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|
0.916415044105E-05 0.100563966076E-04 0.110356518376E-04 0.121103882055E-04 0.132898985918E-04
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|
0.145843754796E-04 0.160049972079E-04 0.175640223696E-04 0.192748931078E-04 0.211523481289E-04
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|
0.232125463240E-04 0.254732019687E-04 0.279537325594E-04 0.306754204311E-04 0.336615894078E-04
|
|
0.369377978407E-04 0.405320495082E-04 0.444750239755E-04 0.488003281522E-04 0.535447709276E-04
|
|
0.587486629252E-04 0.644561435870E-04 0.707155379814E-04 0.775797459240E-04 0.851066662130E-04
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|
0.933596590066E-04 0.102408049613E-03 0.112327677219E-03 0.123201492370E-03 0.135120207293E-03
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|
0.148183003487E-03 0.162498301337E-03 0.178184596842E-03 0.195371370968E-03 0.214200077486E-03
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|
0.234825215631E-03 0.257415494318E-03 0.282155095139E-03 0.309245041881E-03 0.338904684771E-03
|
|
0.371373308242E-03 0.406911871543E-03 0.445804892122E-03 0.488362482284E-03 0.534922550293E-03
|
|
0.585853177664E-03 0.641555185089E-03 0.702464900082E-03 0.769057140072E-03 0.841848425362E-03
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|
0.921400437018E-03 0.100832373538E-02 0.110328175550E-02 0.120699509648E-02 0.132024612203E-02
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|
0.144388389038E-02 0.157882943165E-02 0.172608139161E-02 0.188672206066E-02 0.206192380699E-02
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0.225295593305E-02 0.246119197409E-02 0.268811745717E-02 0.293533813845E-02 0.320458873575E-02
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|
0.349774217203E-02 0.381681934435E-02 0.416399943057E-02 0.454163074423E-02 0.495224214516E-02
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|
0.539855501029E-02 0.588349576544E-02 0.641020897474E-02 0.698207097913E-02 0.760270407020E-02
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|
0.827599117913E-02 0.900609105345E-02 0.979745388650E-02 0.106548373557E-01 0.115833230164E-01
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|
0.125883329866E-01 0.136756468489E-01 0.148514186796E-01 0.161221941078E-01 0.174949272880E-01
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|
0.189769976609E-01 0.205762263597E-01 0.223008921074E-01 0.241597464373E-01 0.261620280521E-01
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|
0.283174761259E-01 0.306363423311E-01 0.331294013470E-01 0.358079595676E-01 0.386838616635E-01
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|
0.417694945697E-01 0.450777883517E-01 0.486222132664E-01 0.524167722146E-01 0.564759876894E-01
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|
0.608148823365E-01 0.654489523801E-01 0.703941334284E-01 0.756667585307E-01 0.812835087332E-01
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|
0.872613566791E-01 0.936175039139E-01 0.100369312400E+00 0.107534230278E+00 0.115129711316E+00
|
|
0.123173126996E+00 0.131681669991E+00 0.140672248081E+00 0.150161367914E+00 0.160165008473E+00
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|
0.170698484329E+00 0.181776298827E+00 0.193411987321E+00 0.205617950599E+00 0.218405278654E+00
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|
0.231783565140E+00 0.245760713079E+00 0.260342732690E+00 0.275533532568E+00 0.291334705840E+00
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|
0.307745313385E+00 0.324761666648E+00 0.342377113068E+00 0.360581827609E+00 0.379362614257E+00
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|
0.398702721654E+00 0.418581677132E+00 0.438975143176E+00 0.459854799961E+00 0.481188256703E+00
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0.502938993660E+00 0.525066335877E+00 0.547525459947E+00 0.570267437239E+00 0.593239322952E+00
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|
0.616384310892E+00 0.639641989941E+00 0.662948756698E+00 0.686238446244E+00 0.709443218032E+00
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|
0.732494622728E+00 0.755324547148E+00 0.777865421575E+00 0.800048914409E+00 0.821802759827E+00
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|
0.843046586627E+00 0.863689104541E+00 0.883629188272E+00 0.902761008067E+00 0.920980207083E+00
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|
0.938187959696E+00 0.954292351157E+00 0.969208364163E+00 0.982857700446E+00 0.995168956624E+00
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|
0.100607819320E+01 0.101552973979E+01 0.102347704127E+01 0.102988337804E+01 0.103472236129E+01
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|
0.103797816267E+01 0.103964548942E+01 0.103972933781E+01 0.103824456972E+01 0.103521535323E+01
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|
0.103067450638E+01 0.102466277829E+01 0.101722809132E+01 0.100842476956E+01 0.998312766215E+00
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|
0.986956905186E+00 0.974426139585E+00 0.960792832310E+00 0.946132054812E+00 0.930520902044E+00
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|
0.914037817961E+00 0.896761929893E+00 0.878772392282E+00 0.860147747642E+00 0.840965316189E+00
|
|
0.821300634380E+00 0.801226961867E+00 0.780814875545E+00 0.760131961134E+00 0.739242597187E+00
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|
0.718207810135E+00 0.697085158531E+00 0.675928594639E+00 0.654788252853E+00 0.633710138104E+00
|
|
0.612735730821E+00 0.591901583224E+00 0.571239019301E+00 0.550774067649E+00 0.530527704087E+00
|
|
0.510516418152E+00 0.490753025390E+00 0.471247615592E+00 0.452008507828E+00 0.433043126694E+00
|
|
0.414358748332E+00 0.395963105469E+00 0.377864861504E+00 0.360073970287E+00 0.342601933536E+00
|
|
0.325461959624E+00 0.308669015467E+00 0.292239758303E+00 0.276192328918E+00 0.260545999053E+00
|
|
0.245320675653E+00 0.230536286555E+00 0.216212091256E+00 0.202365974995E+00 0.189013791412E+00
|
|
0.176168812252E+00 0.163841330757E+00 0.152038444285E+00 0.140764015824E+00 0.130018832695E+00
|
|
0.119800861788E+00 0.110105646304E+00 0.100926743230E+00 0.922561722859E-01 0.840848291611E-01
|
|
0.764028249098E-01 0.691997247269E-01 0.624646737972E-01 0.561864138687E-01
|
|
pseudo wavefunction
|
|
0.492988761418E-12 0.542661847441E-12 0.597339947093E-12 0.657527360859E-12 0.723779202067E-12
|
|
0.796706516745E-12 0.876981919343E-12 0.965345796317E-12 0.106261313476E-11 0.116968103911E-11
|
|
0.128753700521E-11 0.141726802803E-11 0.156007062716E-11 0.171726188238E-11 0.189029158118E-11
|
|
0.208075559028E-11 0.229041057444E-11 0.252119019830E-11 0.277522296075E-11 0.305485182620E-11
|
|
0.336265583397E-11 0.370147388496E-11 0.407443092504E-11 0.448496676671E-11 0.493686781471E-11
|
|
0.543430198839E-11 0.598185716268E-11 0.658458348253E-11 0.724803994067E-11 0.797834564875E-11
|
|
0.878223627429E-11 0.966712616434E-11 0.106411767286E-10 0.117133717125E-10 0.128936000554E-10
|
|
0.141927470968E-10 0.156227949726E-10 0.171969331274E-10 0.189296799616E-10 0.208370167361E-10
|
|
0.229365349683E-10 0.252475986802E-10 0.277915229941E-10 0.305917707240E-10 0.336741687742E-10
|
|
0.370671463437E-10 0.408019971299E-10 0.449131679535E-10 0.494385764638E-10 0.544199608557E-10
|
|
0.599032648246E-10 0.659390613084E-10 0.725830189252E-10 0.798964154091E-10 0.879467027795E-10
|
|
0.968081294551E-10 0.106562425053E-09 0.117299554187E-09 0.129118546217E-09 0.142128408603E-09
|
|
0.156449132290E-09 0.172212798391E-09 0.189564796381E-09 0.208665165033E-09 0.229690068467E-09
|
|
0.252833420923E-09 0.278308675240E-09 0.306350791554E-09 0.337218404339E-09 0.371196207816E-09
|
|
0.408597581700E-09 0.449767481521E-09 0.495085620167E-09 0.544969969996E-09 0.599880617818E-09
|
|
0.660324008297E-09 0.726857614914E-09 0.800095081573E-09 0.880711882262E-09 0.969451550980E-09
|
|
0.106713253938E-08 0.117465576537E-08 0.129301292233E-08 0.142329562548E-08 0.156670547996E-08
|
|
0.172456516317E-08 0.189833062390E-08 0.208960451056E-08 0.230015095243E-08 0.253191183021E-08
|
|
0.278702468601E-08 0.306784243787E-08 0.337695508074E-08 0.371721357391E-08 0.409175613540E-08
|
|
0.450403718559E-08 0.495785920728E-08 0.545740781578E-08 0.600729036265E-08 0.661257842898E-08
|
|
0.727885460030E-08 0.801226395423E-08 0.881957073607E-08 0.970822074468E-08 0.106864100042E-07
|
|
0.117631603552E-07 0.129484026614E-07 0.142530684009E-07 0.156891904851E-07 0.172700142362E-07
|
|
0.190101195458E-07 0.209255553424E-07 0.230339876064E-07 0.253548622988E-07 0.279095847060E-07
|
|
0.307217168537E-07 0.338171948120E-07 0.372245678937E-07 0.409752619538E-07 0.451038692166E-07
|
|
0.496484673041E-07 0.546509704066E-07 0.601575158355E-07 0.662188895208E-07 0.728909943787E-07
|
|
0.802353658672E-07 0.883197394835E-07 0.972186754369E-07 0.107014246257E-06 0.117796793674E-06
|
|
0.129665761761E-06 0.142730613999E-06 0.157111842745E-06 0.172942080391E-06 0.190367322471E-06
|
|
0.209548273979E-06 0.230661831326E-06 0.253902713587E-06 0.279485258076E-06 0.307645396807E-06
|
|
0.338642832058E-06 0.372763431085E-06 0.410321862073E-06 0.451664495601E-06 0.497172598384E-06
|
|
0.547265848699E-06 0.602406205926E-06 0.663102169826E-06 0.729913468833E-06 0.803456220540E-06
|
|
0.884408611936E-06 0.973517151719E-06 0.107160355228E-05 0.117957230477E-05 0.129841901697E-05
|
|
0.142923959085E-05 0.157324032423E-05 0.173174902958E-05 0.190622727245E-05 0.209828384198E-05
|
|
0.230968957773E-05 0.254239368902E-05 0.279854171725E-05 0.308049530625E-05 0.339085396257E-05
|
|
0.373247900605E-05 0.410851993057E-05 0.452244341780E-05 0.497806527022E-05 0.547958555725E-05
|
|
0.603162729725E-05 0.663927903070E-05 0.730814167574E-05 0.804438009599E-05 0.885477985424E-05
|
|
0.974680967251E-05 0.107286901715E-04 0.118094695199E-04 0.129991066862E-04 0.143085630567E-04
|
|
0.157499032583E-04 0.173364061081E-04 0.190826867065E-04 0.210048307885E-04 0.231205425623E-04
|
|
0.254493073841E-04 0.280125707550E-04 0.308339352714E-04 0.339393773247E-04 0.373574855233E-04
|
|
0.411197230054E-04 0.452607160285E-04 0.498185714555E-04 0.548352260173E-04 0.603568305180E-04
|
|
0.664341724584E-04 0.731231409011E-04 0.804852377701E-04 0.885881401972E-04 0.975063189753E-04
|
|
0.107321718675E-03 0.118124505529E-03 0.130013889773E-03 0.143099029801E-03 0.157500026184E-03
|
|
0.173349014409E-03 0.190791366022E-03 0.209987008809E-03 0.231111877673E-03 0.254359508961E-03
|
|
0.279942792237E-03 0.308095894792E-03 0.339076375674E-03 0.373167507548E-03 0.410680826451E-03
|
|
0.451958931356E-03 0.497378557488E-03 0.547353949549E-03 0.602340563382E-03 0.662839127201E-03
|
|
0.729400096314E-03 0.802628538280E-03 0.883189488711E-03 0.971813821439E-03 0.106930468052E-02
|
|
0.117654452564E-02 0.129450284675E-02 0.142424460845E-02 0.156693948946E-02 0.172387198781E-02
|
|
0.189645246787E-02 0.208622923100E-02 0.229490169794E-02 0.252433479691E-02 0.277657465841E-02
|
|
0.305386572389E-02 0.335866938262E-02 0.369368425751E-02 0.406186826756E-02 0.446646260093E-02
|
|
0.491101773869E-02 0.539942167476E-02 0.593593048218E-02 0.652520137924E-02 0.717232845098E-02
|
|
0.788288118155E-02 0.866294595048E-02 0.951917064022E-02 0.104588124932E-01 0.114897893421E-01
|
|
0.126207343189E-01 0.138610541186E-01 0.152209908632E-01 0.167116875635E-01 0.183452571226E-01
|
|
0.201348547548E-01 0.220947536086E-01 0.242404232795E-01 0.265886107725E-01 0.291574233257E-01
|
|
0.319664123265E-01 0.350366573454E-01 0.383908490616E-01 0.420533695703E-01 0.460503682252E-01
|
|
0.504098307859E-01 0.551616392000E-01 0.603376188429E-01 0.659715694763E-01 0.720992755438E-01
|
|
0.787584907147E-01 0.859888908016E-01 0.938319883247E-01 0.102331001070E+00 0.111530666007E+00
|
|
0.121476988912E+00 0.132216918979E+00 0.143797936686E+00 0.156267542167E+00 0.169672630471E+00
|
|
0.184058739395E+00 0.199469155106E+00 0.215943860757E+00 0.233518313743E+00 0.252222038422E+00
|
|
0.272077023181E+00 0.293095913915E+00 0.315280000577E+00 0.338616999721E+00 0.363078644254E+00
|
|
0.388618102263E+00 0.415167260094E+00 0.442633921154E+00 0.470898991431E+00 0.499813745539E+00
|
|
0.529197293179E+00 0.558834394837E+00 0.588473806673E+00 0.617827366513E+00 0.646570063863E+00
|
|
0.674341364070E+00 0.700748076471E+00 0.725369063699E+00 0.747762078128E+00 0.767472974195E+00
|
|
0.784047473572E+00 0.797045544141E+00 0.806058283970E+00 0.810726968890E+00 0.810763620502E+00
|
|
0.805972078717E+00 0.796268125218E+00 0.781696719286E+00 0.762443908970E+00 0.738840523653E+00
|
|
0.711354419556E+00 0.680567948206E+00 0.647137590056E+00 0.611733508378E+00 0.574958313120E+00
|
|
0.537246752356E+00 0.498756980635E+00 0.459442079596E+00 0.419261124042E+00 0.378167379809E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
ae wavefunction
|
|
0.149865781922E-09 0.164141247191E-09 0.179626262445E-09 0.196435498133E-09 0.214693586025E-09
|
|
0.234536066953E-09 0.256110425318E-09 0.279577214383E-09 0.305111286128E-09 0.332903129624E-09
|
|
0.363160335717E-09 0.396109193416E-09 0.431996433878E-09 0.471091135506E-09 0.513686807592E-09
|
|
0.560103661802E-09 0.610691103951E-09 0.665830447967E-09 0.725937892520E-09 0.791467770151E-09
|
|
0.862916104397E-09 0.940824499209E-09 0.102578439501E-08 0.111844172654E-08 0.121950201690E-08
|
|
0.132973595672E-08 0.144998550793E-08 0.158117058633E-08 0.172429637816E-08 0.188046134997E-08
|
|
0.205086602045E-08 0.223682256573E-08 0.243976534010E-08 0.266126239867E-08 0.290302812049E-08
|
|
0.316693703674E-08 0.345503898160E-08 0.376957569311E-08 0.411299900476E-08 0.448799078172E-08
|
|
0.489748477092E-08 0.534469055083E-08 0.583311978459E-08 0.636661500055E-08 0.694938114603E-08
|
|
0.758602018351E-08 0.828156902730E-08 0.904154114273E-08 0.987197217002E-08 0.107794699598E-07
|
|
0.117712694544E-07 0.128552928897E-07 0.140402158306E-07 0.153355396178E-07 0.167516708493E-07
|
|
0.183000085865E-07 0.199930400349E-07 0.218444455426E-07 0.238692138124E-07 0.260837683414E-07
|
|
0.285061061845E-07 0.311559502471E-07 0.340549164361E-07 0.372266971272E-07 0.406972625559E-07
|
|
0.444950818692E-07 0.486513657964E-07 0.532003330457E-07 0.581795027501E-07 0.636300155361E-07
|
|
0.695969860177E-07 0.761298898000E-07 0.832829883791E-07 0.911157956792E-07 0.996935902858E-07
|
|
0.109087977883E-06 0.119377508837E-06 0.130648356288E-06 0.142995060758E-06 0.156521347781E-06
|
|
0.171341025650E-06 0.187578971327E-06 0.205372212891E-06 0.224871118307E-06 0.246240700703E-06
|
|
0.269662051587E-06 0.295333914811E-06 0.323474414715E-06 0.354322953716E-06 0.388142296028E-06
|
|
0.425220855589E-06 0.465875208112E-06 0.510452849408E-06 0.559335223830E-06 0.612941049353E-06
|
|
0.671729968079E-06 0.736206554178E-06 0.806924713856E-06 0.884492515730E-06 0.969577493316E-06
|
|
0.106291246585E-05 0.116530192754E-05 0.127762906063E-05 0.140086343283E-05 0.153606944538E-05
|
|
0.168441560452E-05 0.184718469616E-05 0.202578495086E-05 0.222176229504E-05 0.243681379305E-05
|
|
0.267280239487E-05 0.293177311531E-05 0.321597078210E-05 0.352785950376E-05 0.387014402190E-05
|
|
0.424579312873E-05 0.465806534699E-05 0.511053708847E-05 0.560713352723E-05 0.615216244656E-05
|
|
0.675035134097E-05 0.740688808320E-05 0.812746549330E-05 0.891833017866E-05 0.978633604678E-05
|
|
0.107390029331E-04 0.117845808213E-04 0.129321201821E-04 0.141915490027E-04 0.155737571298E-04
|
|
0.170906886072E-04 0.187554427513E-04 0.205823847714E-04 0.225872668164E-04 0.247873604090E-04
|
|
0.272016013108E-04 0.298507479558E-04 0.327575546908E-04 0.359469611669E-04 0.394462993461E-04
|
|
0.432855197117E-04 0.474974384099E-04 0.521180071951E-04 0.571866082161E-04 0.627463758442E-04
|
|
0.688445479388E-04 0.755328491375E-04 0.828679089783E-04 0.909117178857E-04 0.997321243071E-04
|
|
0.109403376544E-03 0.120006713110E-03 0.131631005755E-03 0.144373459607E-03 0.158340375249E-03
|
|
0.173647977894E-03 0.190423319241E-03 0.208805257984E-03 0.228945525411E-03 0.251009882992E-03
|
|
0.275179379337E-03 0.301651714454E-03 0.330642719770E-03 0.362387962947E-03 0.397144487155E-03
|
|
0.435192695078E-03 0.476838388586E-03 0.522414975702E-03 0.572285857181E-03 0.626847005770E-03
|
|
0.686529751923E-03 0.751803790557E-03 0.823180424155E-03 0.901216058333E-03 0.986515966743E-03
|
|
0.107973834295E-02 0.118159865771E-02 0.129287434070E-02 0.141440980659E-02 0.154712184581E-02
|
|
0.169200540114E-02 0.185013975142E-02 0.202269512458E-02 0.221093976185E-02 0.241624745560E-02
|
|
0.264010558309E-02 0.288412365803E-02 0.315004242163E-02 0.343974349385E-02 0.375525960480E-02
|
|
0.409878542466E-02 0.447268900891E-02 0.487952387345E-02 0.532204171162E-02 0.580320576199E-02
|
|
0.632620483200E-02 0.689446797844E-02 0.751167984045E-02 0.818179661529E-02 0.890906266041E-02
|
|
0.969802769792E-02 0.105535645896E-01 0.114808876406E-01 0.124855713812E-01 0.135735697623E-01
|
|
0.147512356909E-01 0.160253408160E-01 0.174030954628E-01 0.188921685964E-01 0.205007076825E-01
|
|
0.222373582946E-01 0.241112833013E-01 0.261321814523E-01 0.283103051642E-01 0.306564772913E-01
|
|
0.331821066483E-01 0.358992020316E-01 0.388203844506E-01 0.419588972376E-01 0.453286136310E-01
|
|
0.489440413275E-01 0.528203233604E-01 0.569732345013E-01 0.614191722421E-01 0.661751413037E-01
|
|
0.712587306360E-01 0.766880820289E-01 0.824818497642E-01 0.886591511528E-01 0.952395082453E-01
|
|
0.102242781350E+00 0.109689095128E+00 0.117598757852E+00 0.125992173865E+00 0.134889748588E+00
|
|
0.144311784819E+00 0.154278368880E+00 0.164809245474E+00 0.175923680551E+00 0.187640312024E+00
|
|
0.199976988399E+00 0.212950595500E+00 0.226576871420E+00 0.240870209820E+00 0.255843451798E+00
|
|
0.271507666675E+00 0.287871922368E+00 0.304943046359E+00 0.322725378686E+00 0.341220518849E+00
|
|
0.360427069072E+00 0.380340376867E+00 0.400952280429E+00 0.422250860946E+00 0.444220206323E+00
|
|
0.466840191215E+00 0.490086278330E+00 0.513929345734E+00 0.538335544393E+00 0.563266189174E+00
|
|
0.588677685424E+00 0.614521492415E+00 0.640744125137E+00 0.667287198455E+00 0.694087524600E+00
|
|
0.721077287232E+00 0.748184334153E+00 0.775332652309E+00 0.802443097425E+00 0.829434421306E+00
|
|
0.856224509851E+00 0.882731477104E+00 0.908873896634E+00 0.934569264311E+00 0.959730281567E+00
|
|
0.984259975919E+00 0.100804841243E+01 0.103097396003E+01 0.105290928012E+01 0.107372853036E+01
|
|
0.109331208877E+01 0.111154814895E+01 0.112833268948E+01 0.114356925089E+01 0.115716912484E+01
|
|
0.116905199951E+01 0.117914687711E+01 0.118739303517E+01 0.119374083695E+01 0.119815227550E+01
|
|
0.120060120451E+01 0.120107326902E+01 0.119956557445E+01 0.119608614644E+01 0.119065322887E+01
|
|
0.118329446588E+01 0.117404600718E+01 0.116295156427E+01 0.115006144644E+01 0.113543159084E+01
|
|
0.111912260410E+01 0.110119881802E+01 0.108172736524E+01 0.106077727000E+01 0.103841855178E+01
|
|
0.101472133558E+01 0.989754967576E+00 0.963587137258E+00 0.936283016241E+00 0.907904427416E+00
|
|
0.878509067929E+00 0.848149807812E+00 0.816874084244E+00 0.784723401377E+00 0.751732928167E+00
|
|
0.717931169604E+00 0.683339667285E+00 0.647972679317E+00 0.611836797556E+00 0.574930491577E+00
|
|
0.537243616984E+00 0.498756980635E+00 0.459442079596E+00 0.419261124042E+00 0.378167379809E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
pseudo wavefunction
|
|
0.332367908736E-05 0.343175684537E-05 0.354334902302E-05 0.365856990053E-05 0.377753747422E-05
|
|
0.390037357738E-05 0.402720400501E-05 0.415815864266E-05 0.429337159946E-05 0.443298134541E-05
|
|
0.457713085324E-05 0.472596774481E-05 0.487964444228E-05 0.503831832421E-05 0.520215188674E-05
|
|
0.537131291000E-05 0.554597462991E-05 0.572631591563E-05 0.591252145271E-05 0.610478193224E-05
|
|
0.630329424615E-05 0.650826168880E-05 0.671989416525E-05 0.693840840615E-05 0.716402818974E-05
|
|
0.739698457103E-05 0.763751611839E-05 0.788586915789E-05 0.814229802559E-05 0.840706532796E-05
|
|
0.868044221087E-05 0.896270863724E-05 0.925415367377E-05 0.955507578700E-05 0.986578314894E-05
|
|
0.101865939527E-04 0.105178367384E-04 0.108598507295E-04 0.112129861804E-04 0.115776047352E-04
|
|
0.119540797975E-04 0.123427969138E-04 0.127441541675E-04 0.131585625870E-04 0.135864465666E-04
|
|
0.140282443012E-04 0.144844082348E-04 0.149554055244E-04 0.154417185180E-04 0.159438452488E-04
|
|
0.164622999454E-04 0.169976135583E-04 0.175503343036E-04 0.181210282249E-04 0.187102797727E-04
|
|
0.193186924031E-04 0.199468891961E-04 0.205955134936E-04 0.212652295582E-04 0.219567232541E-04
|
|
0.226707027491E-04 0.234078992403E-04 0.241690677032E-04 0.249549876646E-04 0.257664640016E-04
|
|
0.266043277659E-04 0.274694370349E-04 0.283626777914E-04 0.292849648306E-04 0.302372426975E-04
|
|
0.312204866546E-04 0.322357036813E-04 0.332839335053E-04 0.343662496679E-04 0.354837606241E-04
|
|
0.366376108786E-04 0.378289821582E-04 0.390590946227E-04 0.403292081157E-04 0.416406234557E-04
|
|
0.429946837686E-04 0.443927758654E-04 0.458363316625E-04 0.473268296503E-04 0.488657964086E-04
|
|
0.504548081715E-04 0.520954924433E-04 0.537895296676E-04 0.555386549500E-04 0.573446598379E-04
|
|
0.592093941575E-04 0.611347679111E-04 0.631227532368E-04 0.651753864311E-04 0.672947700387E-04
|
|
0.694830750097E-04 0.717425429277E-04 0.740754883108E-04 0.764843009872E-04 0.789714485492E-04
|
|
0.815394788875E-04 0.841910228077E-04 0.869287967329E-04 0.897556054955E-04 0.926743452192E-04
|
|
0.956880062964E-04 0.987996764631E-04 0.102012543975E-03 0.105329900887E-03 0.108755146440E-03
|
|
0.112291790565E-03 0.115943457492E-03 0.119713889487E-03 0.123606950705E-03 0.127626631181E-03
|
|
0.131777050940E-03 0.136062464247E-03 0.140487264008E-03 0.145055986298E-03 0.149773315057E-03
|
|
0.154644086932E-03 0.159673296279E-03 0.164866100344E-03 0.170227824598E-03 0.175763968268E-03
|
|
0.181480210044E-03 0.187382413977E-03 0.193476635580E-03 0.199769128130E-03 0.206266349188E-03
|
|
0.212974967335E-03 0.219901869137E-03 0.227054166350E-03 0.234439203368E-03 0.242064564929E-03
|
|
0.249938084080E-03 0.258067850425E-03 0.266462218649E-03 0.275129817344E-03 0.284079558141E-03
|
|
0.293320645161E-03 0.302862584798E-03 0.312715195850E-03 0.322888620008E-03 0.333393332715E-03
|
|
0.344240154424E-03 0.355440262258E-03 0.367005202087E-03 0.378946901059E-03 0.391277680582E-03
|
|
0.404010269792E-03 0.417157819525E-03 0.430733916809E-03 0.444752599918E-03 0.459228373985E-03
|
|
0.474176227237E-03 0.489611647852E-03 0.505550641477E-03 0.522009749459E-03 0.539006067788E-03
|
|
0.556557266832E-03 0.574681611862E-03 0.593397984455E-03 0.612725904778E-03 0.632685554835E-03
|
|
0.653297802720E-03 0.674584227927E-03 0.696567147790E-03 0.719269645117E-03 0.742715597083E-03
|
|
0.766929705474E-03 0.791937528350E-03 0.817765513233E-03 0.844441031910E-03 0.871992416956E-03
|
|
0.900449000101E-03 0.929841152559E-03 0.960200327459E-03 0.991559104522E-03 0.102395123715E-02
|
|
0.105741170210E-02 0.109197675191E-02 0.112768397034E-02 0.116457233100E-02 0.120268225942E-02
|
|
0.124205569883E-02 0.128273617999E-02 0.132476889529E-02 0.136820077758E-02 0.141308058401E-02
|
|
0.145945898534E-02 0.150738866122E-02 0.155692440179E-02 0.160812321636E-02 0.166104444953E-02
|
|
0.171574990554E-02 0.177230398159E-02 0.183077381073E-02 0.189122941540E-02 0.195374387232E-02
|
|
0.201839348999E-02 0.208525799968E-02 0.215442076133E-02 0.222596898558E-02 0.229999397348E-02
|
|
0.237659137542E-02 0.245586147114E-02 0.253790947263E-02 0.262284585227E-02 0.271078669821E-02
|
|
0.280185409992E-02 0.289617656643E-02 0.299388948048E-02 0.309513559190E-02 0.320006555397E-02
|
|
0.330883850675E-02 0.342162271189E-02 0.353859624376E-02 0.365994774228E-02 0.378587723326E-02
|
|
0.391659702275E-02 0.405233267236E-02 0.419332406332E-02 0.433982655769E-02 0.449211226609E-02
|
|
0.465047143184E-02 0.481521394291E-02 0.498667098356E-02 0.516519683912E-02 0.535117086840E-02
|
|
0.554499965950E-02 0.574711938661E-02 0.595799838649E-02 0.617813997555E-02 0.640808553001E-02
|
|
0.664841785379E-02 0.689976486101E-02 0.716280360231E-02 0.743826466692E-02 0.772693699490E-02
|
|
0.802967313747E-02 0.834739500595E-02 0.868110015388E-02 0.903186864006E-02 0.940087052463E-02
|
|
0.978937405408E-02 0.101987545958E-01 0.106305043872E-01 0.110862431699E-01 0.115677297832E-01
|
|
0.120768747981E-01 0.126157542782E-01 0.131866247568E-01 0.137919395305E-01 0.144343663688E-01
|
|
0.151168067503E-01 0.158424167378E-01 0.166146296104E-01 0.174371803756E-01 0.183141322879E-01
|
|
0.192499055008E-01 0.202493079836E-01 0.213175688300E-01 0.224603740859E-01 0.236839052148E-01
|
|
0.249948803123E-01 0.264005981681E-01 0.279089852524E-01 0.295286456827E-01 0.312689141936E-01
|
|
0.331399120910E-01 0.351526061230E-01 0.373188701370E-01 0.396515493135E-01 0.421645266785E-01
|
|
0.448727914797E-01 0.477925088824E-01 0.509410902787E-01 0.543372633197E-01 0.580011405592E-01
|
|
0.619542853434E-01 0.662197732848E-01 0.708222473183E-01 0.757879639489E-01 0.811448278560E-01
|
|
0.869224115226E-01 0.931519559950E-01 0.998663482597E-01 0.107100070038E+00 0.114889112058E+00
|
|
0.123270847052E+00 0.132283853904E+00 0.141967684460E+00 0.152362563655E+00 0.163509012707E+00
|
|
0.175447384343E+00 0.188217298285E+00 0.201856964724E+00 0.216402383218E+00 0.231886404595E+00
|
|
0.248337644011E+00 0.265779234628E+00 0.284227413486E+00 0.303689934365E+00 0.324164306961E+00
|
|
0.345635867868E+00 0.368075696952E+00 0.391438403036E+00 0.415659815785E+00 0.440654636492E+00
|
|
0.466314119498E+00 0.492503878294E+00 0.519061935960E+00 0.545797168315E+00 0.572488319297E+00
|
|
0.598883800695E+00 0.624702520677E+00 0.649636015275E+00 0.673352180591E+00 0.695500916621E+00
|
|
0.715721990436E+00 0.733656312412E+00 0.749108045390E+00 0.762016217053E+00 0.772341596885E+00
|
|
0.780055878407E+00 0.785142249762E+00 0.787596326879E+00 0.787427276586E+00 0.784658973737E+00
|
|
0.779331058835E+00 0.771499815296E+00 0.761238823870E+00 0.748639370032E+00 0.733810580380E+00
|
|
0.716879255307E+00 0.697989344409E+00 0.677301003405E+00 0.654989161087E+00 0.631241554333E+00
|
|
0.606256220322E+00 0.580238500843E+00 0.553397678133E+00 0.525943418853E+00 0.498082239972E+00
|
|
0.470014210432E+00 0.441930075335E+00 0.414008937146E+00 0.386416563062E+00 0.359304325770E+00
|
|
0.332808747187E+00 0.307051489449E+00 0.282139733545E+00 0.258166765355E+00 0.235212636593E+00
|
|
0.213344777691E+00 0.192618474128E+00 0.173077163550E+00 0.154752561549E+00
|
|
ae wavefunction
|
|
-0.721294319238E-03 -0.744364024363E-03 -0.768170001684E-03 -0.792735646577E-03 -0.818085091300E-03
|
|
-0.844243227806E-03 -0.871235731182E-03 -0.899089083828E-03 -0.927830600305E-03 -0.957488452996E-03
|
|
-0.988091698378E-03 -0.101967030419E-02 -0.105225517731E-02 -0.108587819253E-02 -0.112057222197E-02
|
|
-0.115637116562E-02 -0.119330998245E-02 -0.123142472267E-02 -0.127075256070E-02 -0.131133182922E-02
|
|
-0.135320205405E-02 -0.139640399014E-02 -0.144097965840E-02 -0.148697238371E-02 -0.153442683387E-02
|
|
-0.158338905961E-02 -0.163390653579E-02 -0.168602820359E-02 -0.173980451392E-02 -0.179528747192E-02
|
|
-0.185253068268E-02 -0.191158939817E-02 -0.197252056534E-02 -0.203538287550E-02 -0.210023681496E-02
|
|
-0.216714471691E-02 -0.223617081470E-02 -0.230738129632E-02 -0.238084436027E-02 -0.245663027282E-02
|
|
-0.253481142659E-02 -0.261546240050E-02 -0.269866002116E-02 -0.278448342567E-02 -0.287301412575E-02
|
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-0.296433607341E-02 -0.305853572794E-02 -0.315570212442E-02 -0.325592694357E-02 -0.335930458307E-02
|
|
-0.346593223035E-02 -0.357590993666E-02 -0.368934069265E-02 -0.380633050528E-02 -0.392698847605E-02
|
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-0.405142688067E-02 -0.417976124985E-02 -0.431211045152E-02 -0.444859677416E-02 -0.458934601128E-02
|
|
-0.473448754710E-02 -0.488415444312E-02 -0.503848352582E-02 -0.519761547505E-02 -0.536169491339E-02
|
|
-0.553087049603E-02 -0.570529500135E-02 -0.588512542179E-02 -0.607052305520E-02 -0.626165359617E-02
|
|
-0.645868722739E-02 -0.666179871088E-02 -0.687116747868E-02 -0.708697772300E-02 -0.730941848548E-02
|
|
-0.753868374532E-02 -0.777497250596E-02 -0.801848888015E-02 -0.826944217288E-02 -0.852804696191E-02
|
|
-0.879452317561E-02 -0.906909616748E-02 -0.935199678712E-02 -0.964346144696E-02 -0.994373218446E-02
|
|
-0.102530567191E-01 -0.105716885033E-01 -0.108998867674E-01 -0.112379165572E-01 -0.115860487631E-01
|
|
-0.119445601421E-01 -0.123137333285E-01 -0.126938568356E-01 -0.130852250450E-01 -0.134881381846E-01
|
|
-0.139029022921E-01 -0.143298291645E-01 -0.147692362914E-01 -0.152214467714E-01 -0.156867892099E-01
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-0.161655975963E-01 -0.166582111600E-01 -0.171649742033E-01 -0.176862359087E-01 -0.182223501190E-01
|
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-0.187736750894E-01 -0.193405732074E-01 -0.199234106801E-01 -0.205225571854E-01 -0.211383854853E-01
|
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-0.217712709983E-01 -0.224215913282E-01 -0.230897257463E-01 -0.237760546248E-01 -0.244809588165E-01
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-0.252048189790E-01 -0.259480148390E-01 -0.267109243937E-01 -0.274939230443E-01 -0.282973826588E-01
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-0.291216705591E-01 -0.299671484281E-01 -0.308341711324E-01 -0.317230854558E-01 -0.326342287384E-01
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-0.335679274163E-01 -0.345244954571E-01 -0.355042326841E-01 -0.365074229862E-01 -0.375343324047E-01
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-0.385852070934E-01 -0.396602711442E-01 -0.407597242738E-01 -0.418837393625E-01 -0.430324598416E-01
|
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-0.442059969207E-01 -0.454044266495E-01 -0.466277868067E-01 -0.478760736105E-01 -0.491492382434E-01
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-0.504471831848E-01 -0.517697583466E-01 -0.531167570034E-01 -0.544879115142E-01 -0.558828888282E-01
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-0.573012857713E-01 -0.587426241074E-01 -0.602063453724E-01 -0.616918054760E-01 -0.631982690704E-01
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-0.647249036848E-01 -0.662707736233E-01 -0.678348336308E-01 -0.694159223260E-01 -0.710127554074E-01
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-0.726239186380E-01 -0.742478606158E-01 -0.758828853408E-01 -0.775271445903E-01 -0.791786301183E-01
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-0.808351656960E-01 -0.824943990161E-01 -0.841537934840E-01 -0.858106199260E-01 -0.874619482458E-01
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-0.970629618989E-01 -0.985751459553E-01 -0.100050174131E+00 -0.101482946758E+00 -0.102868087882E+00
|
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-0.104199940063E+00 -0.105472559973E+00 -0.106679714912E+00 -0.107814880367E+00 -0.108871238766E+00
|
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-0.109841679552E+00 -0.110718800763E+00 -0.111494912260E+00 -0.112162040797E+00 -0.112711937117E+00
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-0.113136085263E+00 -0.113425714315E+00 -0.113571812768E+00 -0.113565145764E+00 -0.113396275411E+00
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-0.113055584425E+00 -0.112533303311E+00 -0.111819541356E+00 -0.110904321632E+00 -0.109777620276E+00
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-0.108429410260E+00 -0.106849709886E+00 -0.105028636197E+00 -0.102956463524E+00 -0.100623687329E+00
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-0.980210934920E-01 -0.951398331799E-01 -0.919715033656E-01 -0.885082330558E-01 -0.847427752199E-01
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-0.806686043678E-01 -0.762800196596E-01 -0.715722533663E-01 -0.665415844209E-01 -0.611854567196E-01
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-0.555026017367E-01 -0.494931649176E-01 -0.431588351974E-01 -0.365029768727E-01 -0.295307629133E-01
|
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-0.222493086610E-01 -0.146678047065E-01 -0.679764759210E-02 0.134743314109E-02 0.975125313676E-02
|
|
0.183950582352E-01 0.272574178843E-01 0.363141283860E-01 0.455381273029E-01 0.548994202666E-01
|
|
0.643650215280E-01 0.738989099569E-01 0.834620028341E-01 0.930121506156E-01 0.102504156697E+00
|
|
0.111889826830E+00 0.121118053015E+00 0.130134936230E+00 0.138883951275E+00 0.147306155631E+00
|
|
0.155340442964E+00 0.162923841220E+00 0.169991855225E+00 0.176478853804E+00 0.182318501572E+00
|
|
0.187444235299E+00 0.191789784156E+00 0.195289732479E+00 0.197880122929E+00 0.199499097238E+00
|
|
0.200087571125E+00 0.199589939313E+00 0.197954806025E+00 0.195135735617E+00 0.191092017313E+00
|
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0.185789437212E+00 0.179201049891E+00 0.171307940991E+00 0.162099971255E+00 0.151576491448E+00
|
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0.139747016666E+00 0.126631847590E+00 0.112262625495E+00 0.966828073216E-01 0.799480469589E-01
|
|
0.621264692641E-01 0.432988242466E-01 0.235585102605E-01 0.301145664238E-02 -0.182241425621E-01
|
|
-0.400182523452E-01 -0.622295891285E-01 -0.847063985228E-01 -0.107287441601E+00 -0.129803213111E+00
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-0.152077392212E+00 -0.173928458051E+00 -0.195171283662E+00 -0.215618409833E+00 -0.235080754856E+00
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-0.253367880697E+00 -0.270288515734E+00 -0.285652289971E+00 -0.299272970047E+00 -0.310972320227E+00
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-0.320583425611E+00 -0.327953096540E+00 -0.332943668406E+00 -0.335434576925E+00 -0.335323876566E+00
|
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-0.332529700680E+00 -0.326991585010E+00 -0.318671560485E+00 -0.307554936176E+00 -0.293650726729E+00
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-0.276991709793E+00 -0.257634125983E+00 -0.235657048443E+00 -0.211161457598E+00 -0.184269058174E+00
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-0.155120876525E+00 -0.123875674709E+00 -0.907082147117E-01 -0.558074052121E-01 -0.193743595700E-01
|
|
0.183796075391E-01 0.572350199137E-01 0.969662917195E-01 0.137343767679E+00 0.178135727368E+00
|
|
0.219110328762E+00 0.260037466075E+00 0.300690517883E+00 0.340847965056E+00 0.380294863199E+00
|
|
0.418824163717E+00 0.456237886225E+00 0.492348154009E+00 0.526978109034E+00 0.559962719266E+00
|
|
0.591149480222E+00 0.620398990587E+00 0.647585358842E+00 0.672596380342E+00 0.695333429755E+00
|
|
0.715711052076E+00 0.733656312412E+00 0.749108045390E+00 0.762016217053E+00 0.772341596885E+00
|
|
0.780055878407E+00 0.785142249762E+00 0.787596326879E+00 0.787427276586E+00 0.784658973737E+00
|
|
0.779331058835E+00 0.771499815296E+00 0.761238823870E+00 0.748639370032E+00 0.733810580380E+00
|
|
0.716879255307E+00 0.697989344409E+00 0.677301003405E+00 0.654989161087E+00 0.631241554333E+00
|
|
0.606256220322E+00 0.580238500843E+00 0.553397678133E+00 0.525943418853E+00 0.498082239972E+00
|
|
0.470014210432E+00 0.441930075335E+00 0.414008937146E+00 0.386416563062E+00 0.359304325770E+00
|
|
0.332808747187E+00 0.307051489449E+00 0.282139733545E+00 0.258166765355E+00 0.235212636593E+00
|
|
0.213344777691E+00 0.192618474128E+00 0.173077163550E+00 0.154752561549E+00
|
|
pseudo wavefunction
|
|
0.182238392795E-04 0.188164330976E-04 0.194282965911E-04 0.200600563621E-04 0.207123593881E-04
|
|
0.213858736850E-04 0.220812889906E-04 0.227993174717E-04 0.235406944527E-04 0.243061791690E-04
|
|
0.250965555447E-04 0.259126329949E-04 0.267552472553E-04 0.276252612373E-04 0.285235659124E-04
|
|
0.294510812243E-04 0.304087570309E-04 0.313975740774E-04 0.324185450004E-04 0.334727153650E-04
|
|
0.345611647357E-04 0.356850077819E-04 0.368453954193E-04 0.380435159888E-04 0.392805964733E-04
|
|
0.405579037543E-04 0.418767459094E-04 0.432384735521E-04 0.446444812144E-04 0.460962087755E-04
|
|
0.475951429363E-04 0.491428187416E-04 0.507408211528E-04 0.523907866704E-04 0.540944050107E-04
|
|
0.558534208355E-04 0.576696355396E-04 0.595449090952E-04 0.614811619568E-04 0.634803770282E-04
|
|
0.655446016933E-04 0.676759499126E-04 0.698766043885E-04 0.721488188006E-04 0.744949201140E-04
|
|
0.769173109621E-04 0.794184721076E-04 0.820009649834E-04 0.846674343155E-04 0.874206108320E-04
|
|
0.902633140597E-04 0.931984552122E-04 0.962290401711E-04 0.993581725650E-04 0.102589056948E-03
|
|
0.105925002083E-03 0.109369424328E-03 0.112925851138E-03 0.116597924679E-03 0.120389405553E-03
|
|
0.124304176655E-03 0.128346247151E-03 0.132519756579E-03 0.136828979095E-03 0.141278327849E-03
|
|
0.145872359502E-03 0.150615778902E-03 0.155513443896E-03 0.160570370310E-03 0.165791737086E-03
|
|
0.171182891588E-03 0.176749355083E-03 0.182496828392E-03 0.188431197737E-03 0.194558540764E-03
|
|
0.200885132780E-03 0.207417453174E-03 0.214162192062E-03 0.221126257139E-03 0.228316780759E-03
|
|
0.235741127244E-03 0.243406900432E-03 0.251321951470E-03 0.259494386857E-03 0.267932576761E-03
|
|
0.276645163590E-03 0.285641070858E-03 0.294929512332E-03 0.304520001475E-03 0.314422361204E-03
|
|
0.324646733964E-03 0.335203592122E-03 0.346103748716E-03 0.357358368542E-03 0.368978979606E-03
|
|
0.380977484951E-03 0.393366174874E-03 0.406157739532E-03 0.419365281971E-03 0.433002331572E-03
|
|
0.447082857943E-03 0.461621285263E-03 0.476632507091E-03 0.492131901669E-03 0.508135347718E-03
|
|
0.524659240754E-03 0.541720509941E-03 0.559336635494E-03 0.577525666654E-03 0.596306240252E-03
|
|
0.615697599887E-03 0.635719615726E-03 0.656392804966E-03 0.677738352964E-03 0.699778135060E-03
|
|
0.722534739127E-03 0.746031488858E-03 0.770292467832E-03 0.795342544364E-03 0.821207397188E-03
|
|
0.847913541985E-03 0.875488358795E-03 0.903960120338E-03 0.933358021281E-03 0.963712208475E-03
|
|
0.995053812205E-03 0.102741497849E-02 0.106082890244E-02 0.109532986279E-02 0.113095325752E-02
|
|
0.116773564074E-02 0.120571476077E-02 0.124492959955E-02 0.128542041339E-02 0.132722877506E-02
|
|
0.137039761734E-02 0.141497127812E-02 0.146099554694E-02 0.150851771324E-02 0.155758661618E-02
|
|
0.160825269632E-02 0.166056804894E-02 0.171458647937E-02 0.177036356021E-02 0.182795669056E-02
|
|
0.188742515735E-02 0.194883019892E-02 0.201223507083E-02 0.207770511405E-02 0.214530782566E-02
|
|
0.221511293214E-02 0.228719246528E-02 0.236162084106E-02 0.243847494133E-02 0.251783419865E-02
|
|
0.259978068436E-02 0.268439919997E-02 0.277177737219E-02 0.286200575155E-02 0.295517791498E-02
|
|
0.305139057250E-02 0.315074367820E-02 0.325334054566E-02 0.335928796827E-02 0.346869634443E-02
|
|
0.358167980818E-02 0.369835636529E-02 0.381884803535E-02 0.394328100003E-02 0.407178575804E-02
|
|
0.420449728698E-02 0.434155521275E-02 0.448310398674E-02 0.462929307149E-02 0.478027713522E-02
|
|
0.493621625592E-02 0.509727613549E-02 0.526362832481E-02 0.543545046025E-02 0.561292651260E-02
|
|
0.579624704924E-02 0.598560951040E-02 0.618121850071E-02 0.638328609698E-02 0.659203217360E-02
|
|
0.680768474671E-02 0.703048033868E-02 0.726066436456E-02 0.749849154196E-02 0.774422632648E-02
|
|
0.799814337462E-02 0.826052803641E-02 0.853167688017E-02 0.881189825213E-02 0.910151287371E-02
|
|
0.940085447976E-02 0.971027050110E-02 0.100301227953E-01 0.103607884296E-01 0.107026605212E-01
|
|
0.110561491383E-01 0.114216822698E-01 0.117997068672E-01 0.121906899665E-01 0.125951198974E-01
|
|
0.130135075864E-01 0.134463879639E-01 0.138943214833E-01 0.143578957638E-01 0.148377273659E-01
|
|
0.153344637150E-01 0.158487851832E-01 0.163814073467E-01 0.169330834335E-01 0.175046069795E-01
|
|
0.180968147118E-01 0.187105896814E-01 0.193468646668E-01 0.200066258756E-01 0.206909169696E-01
|
|
0.214008434457E-01 0.221375774038E-01 0.229023627381E-01 0.236965207922E-01 0.245214565191E-01
|
|
0.253786651933E-01 0.262697397272E-01 0.271963786447E-01 0.281603947747E-01 0.291637247286E-01
|
|
0.302084392331E-01 0.312967543964E-01 0.324310439914E-01 0.336138528451E-01 0.348479114359E-01
|
|
0.361361518009E-01 0.374817248716E-01 0.388880193581E-01 0.403586823174E-01 0.418976415458E-01
|
|
0.435091299502E-01 0.451977120588E-01 0.469683128476E-01 0.488262490641E-01 0.507772632461E-01
|
|
0.528275606388E-01 0.549838492278E-01 0.572533831116E-01 0.596440094480E-01 0.621642192143E-01
|
|
0.648232020259E-01 0.676309052606E-01 0.705980977348E-01 0.737364381709E-01 0.770585486858E-01
|
|
0.805780935119E-01 0.843098631364E-01 0.882698640083E-01 0.924754139167E-01 0.969452430783E-01
|
|
0.101699600898E+00 0.106760368259E+00 0.112151175083E+00 0.117897522743E+00 0.124026910725E+00
|
|
0.130568966709E+00 0.137555578981E+00 0.145021029732E+00 0.153002127460E+00 0.161538336199E+00
|
|
0.170671898781E+00 0.180447950708E+00 0.190914620499E+00 0.202123111492E+00 0.214127759181E+00
|
|
0.226986056970E+00 0.240758642036E+00 0.255509231510E+00 0.271304497574E+00 0.288213868275E+00
|
|
0.306309238851E+00 0.325664576132E+00 0.346355396213E+00 0.368458092987E+00 0.392049092406E+00
|
|
0.417203804481E+00 0.443995342155E+00 0.472492973301E+00 0.502760269471E+00 0.534852912603E+00
|
|
0.568816119164E+00 0.604681640157E+00 0.642464295650E+00 0.682158004232E+00 0.723731271690E+00
|
|
0.767122109804E+00 0.812232366275E+00 0.858921461187E+00 0.906999545187E+00 0.956220120703E+00
|
|
0.100627220134E+01 0.105677212721E+01 0.110725520681E+01 0.115716742022E+01 0.120585749461E+01
|
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0.125256975276E+01 0.129643823701E+01 0.133648272527E+01 0.137160737956E+01 0.140060289640E+01
|
|
0.142215315719E+01 0.143484749511E+01 0.143719979063E+01 0.142767566312E+01 0.140472901980E+01
|
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0.136684912722E+01 0.131261915323E+01 0.124078675136E+01 0.115034668499E+01 0.104063467593E+01
|
|
0.911430574591E+00 0.763073903756E+00 0.596682664451E+00 0.414110934228E+00 0.217807475825E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
ae wavefunction
|
|
-0.204400103251E-02 -0.210937586896E-02 -0.217683715001E-02 -0.224645117334E-02 -0.231828632479E-02
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-0.280005032802E-02 -0.288953764446E-02 -0.298187651592E-02 -0.307715726887E-02 -0.317547305612E-02
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-0.327691994322E-02 -0.338159699661E-02 -0.348960637511E-02 -0.360105342330E-02 -0.371604676799E-02
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-0.383469841716E-02 -0.395712386178E-02 -0.408344218041E-02 -0.421377614666E-02 -0.434825233973E-02
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-0.448700125781E-02 -0.463015743466E-02 -0.477785955934E-02 -0.493025059910E-02 -0.508747792560E-02
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-0.524969344438E-02 -0.541705372787E-02 -0.558972015170E-02 -0.576785903464E-02 -0.595164178208E-02
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-0.614124503310E-02 -0.633685081134E-02 -0.653864667946E-02 -0.674682589752E-02 -0.696158758511E-02
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-0.718313688740E-02 -0.741168514509E-02 -0.764745006830E-02 -0.789065591450E-02 -0.814153367035E-02
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-0.840032123765E-02 -0.866726362331E-02 -0.894261313334E-02 -0.922662957093E-02 -0.951958043849E-02
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-0.982174114383E-02 -0.101333952102E-01 -0.104548344903E-01 -0.107863593845E-01 -0.111282790620E-01
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-0.134165635835E-01 -0.138406883671E-01 -0.142780247852E-01 -0.147289714921E-01 -0.151939383142E-01
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-0.183025842060E-01 -0.188781593129E-01 -0.194714661784E-01 -0.200830267573E-01 -0.207133767457E-01
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-0.458098324472E-01 -0.472057849026E-01 -0.486418329560E-01 -0.501189660222E-01 -0.516381867152E-01
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-0.532005101426E-01 -0.548069631128E-01 -0.564585832470E-01 -0.581564179903E-01 -0.599015235145E-01
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0.534829328570E-01 0.786306774264E-01 0.104323831025E+00 0.130484606284E+00 0.157026789797E+00
|
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0.183855567275E+00 0.210867392966E+00 0.237949910206E+00 0.264981932356E+00 0.291833495821E+00
|
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0.318365998648E+00 0.344432438692E+00 0.369877764093E+00 0.394539345693E+00 0.418247577177E+00
|
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0.440826605169E+00 0.462095189586E+00 0.481867694506E+00 0.499955210146E+00 0.516166806992E+00
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0.530310922336E+00 0.542196877932E+00 0.551636525483E+00 0.558446014567E+00 0.562447675627E+00
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0.563472008899E+00 0.561359768269E+00 0.555964127391E+00 0.547152913253E+00 0.534810890315E+00
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0.518842075902E+00 0.499172064958E+00 0.475750339366E+00 0.448552534199E+00 0.417582629970E+00
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0.382875037029E+00 0.344496535197E+00 0.302548029165E+00 0.257166078401E+00 0.208524159415E+00
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0.156833618810E+00 0.102344277706E+00 0.453446515221E-01 -0.138382469624E-01 -0.748395507755E-01
|
|
-0.137257659172E+00 -0.200655874841E+00 -0.264564614121E+00 -0.328484264735E+00 -0.391888764719E+00
|
|
-0.454229906531E+00 -0.514942169298E+00 -0.573447540053E+00 -0.629159475830E+00 -0.681485344101E+00
|
|
-0.729827756149E+00 -0.773586864715E+00 -0.812166361860E+00 -0.844983913178E+00 -0.871483440789E+00
|
|
-0.891145929475E+00 -0.903497732664E+00 -0.908117324200E+00 -0.904641586898E+00 -0.892772099169E+00
|
|
-0.872281394182E+00 -0.843018951023E+00 -0.804916638759E+00 -0.757993382630E+00 -0.702358918192E+00
|
|
-0.638216586385E+00 -0.565865193564E+00 -0.485699995058E+00 -0.398212876475E+00 -0.303991802692E+00
|
|
-0.203719597073E+00 -0.981720978505E-01 0.117842810092E-01 0.125195574440E+00 0.241023889398E+00
|
|
0.358151660328E+00 0.475386592146E+00 0.591467367182E+00 0.705070211594E+00 0.814816437837E+00
|
|
0.919281100215E+00 0.101700292673E+01 0.110649572033E+01 0.118626146196E+01 0.125480538787E+01
|
|
0.131065336242E+01 0.135237189988E+01 0.137859120697E+01 0.138803160420E+01 0.137953362296E+01
|
|
0.135209197678E+01 0.130489346157E+01 0.123735868419E+01 0.114918736327E+01 0.104040681091E+01
|
|
0.911423061402E+00 0.763073903756E+00 0.596682664451E+00 0.414110934228E+00 0.217807475825E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
End of Dataset
|
|
PAW_PBE O 08Apr2002
|
|
6.00000000000000
|
|
parameters from PSCTR are:
|
|
VRHFIN =O: s2p4
|
|
LEXCH = PE
|
|
EATOM = 432.3788 eV, 31.7789 Ry
|
|
|
|
TITEL = PAW_PBE O 08Apr2002
|
|
LULTRA = F use ultrasoft PP ?
|
|
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
|
|
RPACOR = 1.200 partial core radius
|
|
POMASS = 16.000; ZVAL = 6.000 mass and valenz
|
|
RCORE = 1.520 outmost cutoff radius
|
|
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
|
|
ENMAX = 400.000; ENMIN = 300.000 eV
|
|
ICORE = 2 local potential
|
|
LCOR = T correct aug charges
|
|
LPAW = T paw PP
|
|
EAUG = 605.392
|
|
DEXC = 0.000
|
|
RMAX = 1.553 core radius for proj-oper
|
|
RAUG = 1.300 factor for augmentation sphere
|
|
RDEP = 1.550 radius for radial grids
|
|
RDEPT = 1.329 core radius for aug-charge
|
|
|
|
Atomic configuration
|
|
4 entries
|
|
n l j E occ.
|
|
1 0 0.50 -514.6923 2.0000
|
|
2 0 0.50 -23.9615 2.0000
|
|
2 1 0.50 -9.0305 4.0000
|
|
3 2 1.50 -9.5241 0.0000
|
|
Description
|
|
l E TYP RCUT TYP RCUT
|
|
0 -23.9615318 23 1.200
|
|
0 -9.5240782 23 1.200
|
|
1 -9.0304911 23 1.520
|
|
1 8.1634956 23 1.520
|
|
2 -9.5240782 7 1.500
|
|
Error from kinetic energy argument (eV)
|
|
NDATA = 100
|
|
STEP = 20.000 1.050
|
|
163. 160. 159. 156. 154. 151. 148. 146.
|
|
142. 139. 137. 134. 130. 126. 123. 119.
|
|
115. 111. 108. 102. 98.8 95.2 90.0 86.6
|
|
83.2 78.3 73.5 70.4 65.9 61.6 57.4 53.4
|
|
49.6 46.0 42.6 39.3 35.3 32.4 28.9 26.4
|
|
23.4 20.6 18.1 15.8 13.7 11.9 10.3 8.47
|
|
7.22 5.87 4.73 3.95 3.13 2.45 1.80 1.37
|
|
1.03 0.721 0.493 0.329 0.215 0.138 0.882E-01 0.534E-01
|
|
0.367E-01 0.267E-01 0.223E-01 0.205E-01 0.193E-01 0.181E-01 0.162E-01 0.138E-01
|
|
0.112E-01 0.878E-02 0.646E-02 0.490E-02 0.370E-02 0.300E-02 0.259E-02 0.238E-02
|
|
0.219E-02 0.196E-02 0.167E-02 0.132E-02 0.100E-02 0.764E-03 0.617E-03 0.544E-03
|
|
0.522E-03 0.507E-03 0.467E-03 0.403E-03 0.312E-03 0.236E-03 0.181E-03 0.157E-03
|
|
0.152E-03 0.150E-03 0.139E-03 0.118E-03
|
|
END of PSCTR-controll parameters
|
|
local part
|
|
122.832189257630
|
|
0.23159076E+02 0.23156323E+02 0.23152891E+02 0.23147171E+02 0.23139165E+02
|
|
0.23128873E+02 0.23116296E+02 0.23101432E+02 0.23084278E+02 0.23064830E+02
|
|
0.23043078E+02 0.23019012E+02 0.22992619E+02 0.22963881E+02 0.22932780E+02
|
|
0.22899292E+02 0.22863394E+02 0.22825057E+02 0.22784252E+02 0.22740947E+02
|
|
0.22695106E+02 0.22646690E+02 0.22595660E+02 0.22541970E+02 0.22485572E+02
|
|
0.22426415E+02 0.22364442E+02 0.22299595E+02 0.22231811E+02 0.22161023E+02
|
|
0.22087162E+02 0.22010155E+02 0.21929927E+02 0.21846399E+02 0.21759491E+02
|
|
0.21669120E+02 0.21575204E+02 0.21477655E+02 0.21376389E+02 0.21271317E+02
|
|
0.21162354E+02 0.21049412E+02 0.20932407E+02 0.20811254E+02 0.20685873E+02
|
|
0.20556184E+02 0.20422114E+02 0.20283592E+02 0.20140552E+02 0.19992934E+02
|
|
0.19840684E+02 0.19683757E+02 0.19522111E+02 0.19355716E+02 0.19184549E+02
|
|
0.19008597E+02 0.18827857E+02 0.18642337E+02 0.18452054E+02 0.18257039E+02
|
|
0.18057334E+02 0.17852993E+02 0.17644083E+02 0.17430684E+02 0.17212889E+02
|
|
0.16990805E+02 0.16764551E+02 0.16534262E+02 0.16300082E+02 0.16062173E+02
|
|
0.15820708E+02 0.15575872E+02 0.15327866E+02 0.15076899E+02 0.14823194E+02
|
|
0.14566987E+02 0.14308521E+02 0.14048052E+02 0.13785844E+02 0.13522170E+02
|
|
0.13257311E+02 0.12991555E+02 0.12725195E+02 0.12458529E+02 0.12191862E+02
|
|
0.11925499E+02 0.11659748E+02 0.11394918E+02 0.11131317E+02 0.10869254E+02
|
|
0.10609033E+02 0.10350957E+02 0.10095322E+02 0.98424191E+01 0.95925338E+01
|
|
0.93459424E+01 0.91029131E+01 0.88637039E+01 0.86285623E+01 0.83977240E+01
|
|
0.81714123E+01 0.79498370E+01 0.77331941E+01 0.75216648E+01 0.73154148E+01
|
|
0.71145940E+01 0.69193361E+01 0.67297579E+01 0.65459593E+01 0.63680230E+01
|
|
0.61960140E+01 0.60299801E+01 0.58699517E+01 0.57159415E+01 0.55679454E+01
|
|
0.54259421E+01 0.52898937E+01 0.51597461E+01 0.50354294E+01 0.49168586E+01
|
|
0.48039340E+01 0.46965419E+01 0.45945555E+01 0.44978356E+01 0.44062315E+01
|
|
0.43195814E+01 0.42377142E+01 0.41604497E+01 0.40875997E+01 0.40189692E+01
|
|
0.39543575E+01 0.38935589E+01 0.38363637E+01 0.37825597E+01 0.37319327E+01
|
|
0.36842680E+01 0.36393508E+01 0.35969678E+01 0.35569077E+01 0.35189623E+01
|
|
0.34829274E+01 0.34486035E+01 0.34157967E+01 0.33843192E+01 0.33539905E+01
|
|
0.33246375E+01 0.32960954E+01 0.32682079E+01 0.32408281E+01 0.32138185E+01
|
|
0.31870516E+01 0.31604100E+01 0.31337865E+01 0.31070846E+01 0.30802181E+01
|
|
0.30531115E+01 0.30256997E+01 0.29979279E+01 0.29697517E+01 0.29411363E+01
|
|
0.29120570E+01 0.28824981E+01 0.28524530E+01 0.28219238E+01 0.27909204E+01
|
|
0.27594606E+01 0.27275691E+01 0.26952771E+01 0.26626218E+01 0.26296457E+01
|
|
0.25963962E+01 0.25629247E+01 0.25292860E+01 0.24955381E+01 0.24617409E+01
|
|
0.24279562E+01 0.23942467E+01 0.23606758E+01 0.23273066E+01 0.22942016E+01
|
|
0.22614221E+01 0.22290277E+01 0.21970760E+01 0.21656219E+01 0.21347173E+01
|
|
0.21044110E+01 0.20747480E+01 0.20457692E+01 0.20175117E+01 0.19900079E+01
|
|
0.19632859E+01 0.19373690E+01 0.19122757E+01 0.18880199E+01 0.18646106E+01
|
|
0.18420521E+01 0.18203440E+01 0.17994812E+01 0.17794544E+01 0.17602500E+01
|
|
0.17418502E+01 0.17242334E+01 0.17073746E+01 0.16912454E+01 0.16758144E+01
|
|
0.16610474E+01 0.16469079E+01 0.16333574E+01 0.16203556E+01 0.16078610E+01
|
|
0.15958307E+01 0.15842216E+01 0.15729898E+01 0.15620918E+01 0.15514842E+01
|
|
0.15411242E+01 0.15309702E+01 0.15209814E+01 0.15111189E+01 0.15013454E+01
|
|
0.14916254E+01 0.14819259E+01 0.14722160E+01 0.14624673E+01 0.14526543E+01
|
|
0.14427541E+01 0.14327467E+01 0.14226150E+01 0.14123449E+01 0.14019253E+01
|
|
0.13913480E+01 0.13806076E+01 0.13697019E+01 0.13586312E+01 0.13473984E+01
|
|
0.13360094E+01 0.13244720E+01 0.13127965E+01 0.13009955E+01 0.12890832E+01
|
|
0.12770756E+01 0.12649904E+01 0.12528465E+01 0.12406638E+01 0.12284633E+01
|
|
0.12162666E+01 0.12040955E+01 0.11919724E+01 0.11799196E+01 0.11679590E+01
|
|
0.11561124E+01 0.11444009E+01 0.11328447E+01 0.11214633E+01 0.11102750E+01
|
|
0.10992968E+01 0.10885445E+01 0.10780322E+01 0.10677726E+01 0.10577767E+01
|
|
0.10480535E+01 0.10386106E+01 0.10294535E+01 0.10205860E+01 0.10120100E+01
|
|
0.10037256E+01 0.99573111E+00 0.98802302E+00 0.98059619E+00 0.97344388E+00
|
|
0.96655777E+00 0.95992813E+00 0.95354389E+00 0.94739277E+00 0.94146141E+00
|
|
0.93573549E+00 0.93019985E+00 0.92483868E+00 0.91963564E+00 0.91457398E+00
|
|
0.90963674E+00 0.90480684E+00 0.90006727E+00 0.89540118E+00 0.89079207E+00
|
|
0.88622388E+00 0.88168111E+00 0.87714897E+00 0.87261346E+00 0.86806148E+00
|
|
0.86348092E+00 0.85886072E+00 0.85419098E+00 0.84946295E+00 0.84466914E+00
|
|
0.83980333E+00 0.83486058E+00 0.82983722E+00 0.82473092E+00 0.81954060E+00
|
|
0.81426645E+00 0.80890988E+00 0.80347350E+00 0.79796101E+00 0.79237722E+00
|
|
0.78672792E+00 0.78101981E+00 0.77526043E+00 0.76945809E+00 0.76362171E+00
|
|
0.75776079E+00 0.75188527E+00 0.74600545E+00 0.74013186E+00 0.73427518E+00
|
|
0.72844613E+00 0.72265536E+00 0.71691337E+00 0.71123040E+00 0.70561634E+00
|
|
0.70008066E+00 0.69463230E+00 0.68927961E+00 0.68403029E+00 0.67889132E+00
|
|
0.67386890E+00 0.66896843E+00 0.66419444E+00 0.65955058E+00 0.65503961E+00
|
|
0.65066336E+00 0.64642275E+00 0.64231779E+00 0.63834759E+00 0.63451038E+00
|
|
0.63080353E+00 0.62722361E+00 0.62376640E+00 0.62042695E+00 0.61719965E+00
|
|
0.61407827E+00 0.61105604E+00 0.60812569E+00 0.60527956E+00 0.60250964E+00
|
|
0.59980765E+00 0.59716514E+00 0.59457353E+00 0.59202421E+00 0.58950861E+00
|
|
0.58701826E+00 0.58454489E+00 0.58208046E+00 0.57961727E+00 0.57714797E+00
|
|
0.57466567E+00 0.57216395E+00 0.56963692E+00 0.56707928E+00 0.56448633E+00
|
|
0.56185400E+00 0.55917889E+00 0.55645829E+00 0.55369014E+00 0.55087311E+00
|
|
0.54800654E+00 0.54509046E+00 0.54212556E+00 0.53911318E+00 0.53605530E+00
|
|
0.53295448E+00 0.52981384E+00 0.52663701E+00 0.52342811E+00 0.52019167E+00
|
|
0.51693261E+00 0.51365617E+00 0.51036786E+00 0.50707338E+00 0.50377862E+00
|
|
0.50048955E+00 0.49721218E+00 0.49395251E+00 0.49071647E+00 0.48750986E+00
|
|
0.48433829E+00 0.48120716E+00 0.47812159E+00 0.47508636E+00 0.47210591E+00
|
|
0.46918428E+00 0.46632508E+00 0.46353145E+00 0.46080606E+00 0.45815110E+00
|
|
0.45556823E+00 0.45305860E+00 0.45062282E+00 0.44826101E+00 0.44597273E+00
|
|
0.44375707E+00 0.44161261E+00 0.43953746E+00 0.43752927E+00 0.43558527E+00
|
|
0.43370232E+00 0.43187688E+00 0.43010511E+00 0.42838289E+00 0.42670584E+00
|
|
0.42506939E+00 0.42346879E+00 0.42189920E+00 0.42035569E+00 0.41883331E+00
|
|
0.41732712E+00 0.41583226E+00 0.41434394E+00 0.41285754E+00 0.41136861E+00
|
|
0.40987293E+00 0.40836651E+00 0.40684568E+00 0.40530705E+00 0.40374758E+00
|
|
0.40216459E+00 0.40055578E+00 0.39891922E+00 0.39725340E+00 0.39555721E+00
|
|
0.39382995E+00 0.39207134E+00 0.39028149E+00 0.38846093E+00 0.38661055E+00
|
|
0.38473164E+00 0.38282582E+00 0.38089505E+00 0.37894160E+00 0.37696803E+00
|
|
0.37497713E+00 0.37297194E+00 0.37095567E+00 0.36893171E+00 0.36690355E+00
|
|
0.36487479E+00 0.36284908E+00 0.36083009E+00 0.35882146E+00 0.35682682E+00
|
|
0.35484967E+00 0.35289344E+00 0.35096139E+00 0.34905661E+00 0.34718199E+00
|
|
0.34534019E+00 0.34353365E+00 0.34176451E+00 0.34003465E+00 0.33834565E+00
|
|
0.33669877E+00 0.33509498E+00 0.33353491E+00 0.33201887E+00 0.33054686E+00
|
|
0.32911854E+00 0.32773328E+00 0.32639013E+00 0.32508786E+00 0.32382497E+00
|
|
0.32259969E+00 0.32141002E+00 0.32025373E+00 0.31912841E+00 0.31803148E+00
|
|
0.31696019E+00 0.31591171E+00 0.31488308E+00 0.31387130E+00 0.31287331E+00
|
|
0.31188607E+00 0.31090654E+00 0.30993172E+00 0.30895869E+00 0.30798463E+00
|
|
0.30700685E+00 0.30602279E+00 0.30503006E+00 0.30402644E+00 0.30300994E+00
|
|
0.30197876E+00 0.30093135E+00 0.29986638E+00 0.29878278E+00 0.29767973E+00
|
|
0.29655667E+00 0.29541330E+00 0.29424956E+00 0.29306568E+00 0.29186211E+00
|
|
0.29063955E+00 0.28939893E+00 0.28814140E+00 0.28686831E+00 0.28558119E+00
|
|
0.28428176E+00 0.28297188E+00 0.28165354E+00 0.28032884E+00 0.27899999E+00
|
|
0.27766925E+00 0.27633892E+00 0.27501136E+00 0.27368889E+00 0.27237383E+00
|
|
0.27106847E+00 0.26977500E+00 0.26849556E+00 0.26723218E+00 0.26598676E+00
|
|
0.26476107E+00 0.26355673E+00 0.26237518E+00 0.26121771E+00 0.26008540E+00
|
|
0.25897915E+00 0.25789965E+00 0.25684741E+00 0.25582268E+00 0.25482556E+00
|
|
0.25385590E+00 0.25291338E+00 0.25199746E+00 0.25110741E+00 0.25024234E+00
|
|
0.24940116E+00 0.24858265E+00 0.24778542E+00 0.24700797E+00 0.24624867E+00
|
|
0.24550578E+00 0.24477751E+00 0.24406197E+00 0.24335725E+00 0.24266139E+00
|
|
0.24197242E+00 0.24128839E+00 0.24060737E+00 0.23992746E+00 0.23924683E+00
|
|
0.23856374E+00 0.23787651E+00 0.23718358E+00 0.23648351E+00 0.23577499E+00
|
|
0.23505683E+00 0.23432802E+00 0.23358767E+00 0.23283507E+00 0.23206967E+00
|
|
0.23129111E+00 0.23049916E+00 0.22969380E+00 0.22887514E+00 0.22804348E+00
|
|
0.22719928E+00 0.22634313E+00 0.22547579E+00 0.22459812E+00 0.22371115E+00
|
|
0.22281599E+00 0.22191386E+00 0.22100608E+00 0.22009402E+00 0.21917913E+00
|
|
0.21826291E+00 0.21734688E+00 0.21643258E+00 0.21552155E+00 0.21461532E+00
|
|
0.21371540E+00 0.21282324E+00 0.21194024E+00 0.21106775E+00 0.21020701E+00
|
|
0.20935919E+00 0.20852536E+00 0.20770646E+00 0.20690333E+00 0.20611668E+00
|
|
0.20534709E+00 0.20459501E+00 0.20386075E+00 0.20314447E+00 0.20244620E+00
|
|
0.20176585E+00 0.20110316E+00 0.20045776E+00 0.19982914E+00 0.19921668E+00
|
|
0.19861965E+00 0.19803720E+00 0.19746840E+00 0.19691221E+00 0.19636753E+00
|
|
0.19583321E+00 0.19530800E+00 0.19479065E+00 0.19427987E+00 0.19377435E+00
|
|
0.19327275E+00 0.19277379E+00 0.19227616E+00 0.19177861E+00 0.19127992E+00
|
|
0.19077894E+00 0.19027456E+00 0.18976576E+00 0.18925161E+00 0.18873125E+00
|
|
0.18820392E+00 0.18766897E+00 0.18712585E+00 0.18657414E+00 0.18601351E+00
|
|
0.18544376E+00 0.18486480E+00 0.18427666E+00 0.18367948E+00 0.18307352E+00
|
|
0.18245915E+00 0.18183681E+00 0.18120709E+00 0.18057063E+00 0.17992815E+00
|
|
0.17928049E+00 0.17862850E+00 0.17797313E+00 0.17731536E+00 0.17665620E+00
|
|
0.17599671E+00 0.17533794E+00 0.17468098E+00 0.17402688E+00 0.17337670E+00
|
|
0.17273147E+00 0.17209218E+00 0.17145979E+00 0.17083519E+00 0.17021923E+00
|
|
0.16961266E+00 0.16901619E+00 0.16843044E+00 0.16785593E+00 0.16729311E+00
|
|
0.16674233E+00 0.16620382E+00 0.16567775E+00 0.16516418E+00 0.16466305E+00
|
|
0.16417422E+00 0.16369747E+00 0.16323245E+00 0.16277877E+00 0.16233591E+00
|
|
0.16190329E+00 0.16148029E+00 0.16106617E+00 0.16066018E+00 0.16026148E+00
|
|
0.15986923E+00 0.15948252E+00 0.15910044E+00 0.15872205E+00 0.15834641E+00
|
|
0.15797257E+00 0.15759962E+00 0.15722664E+00 0.15685276E+00 0.15647712E+00
|
|
0.15609893E+00 0.15571745E+00 0.15533198E+00 0.15494190E+00 0.15454664E+00
|
|
0.15414573E+00 0.15373875E+00 0.15332538E+00 0.15290538E+00 0.15247858E+00
|
|
0.15204491E+00 0.15160438E+00 0.15115709E+00 0.15070321E+00 0.15024300E+00
|
|
0.14977680E+00 0.14930502E+00 0.14882812E+00 0.14834664E+00 0.14786118E+00
|
|
0.14737239E+00 0.14688094E+00 0.14638757E+00 0.14589304E+00 0.14539812E+00
|
|
0.14490360E+00 0.14441028E+00 0.14391897E+00 0.14343045E+00 0.14294550E+00
|
|
0.14246486E+00 0.14198926E+00 0.14151937E+00 0.14105583E+00 0.14059922E+00
|
|
0.14015009E+00 0.13970890E+00 0.13927606E+00 0.13885191E+00 0.13843672E+00
|
|
0.13803069E+00 0.13763396E+00 0.13724656E+00 0.13686847E+00 0.13649960E+00
|
|
0.13613977E+00 0.13578875E+00 0.13544622E+00 0.13511181E+00 0.13478509E+00
|
|
0.13446556E+00 0.13415270E+00 0.13384592E+00 0.13354458E+00 0.13324804E+00
|
|
0.13295561E+00 0.13266659E+00 0.13238025E+00 0.13209587E+00 0.13181273E+00
|
|
0.13153011E+00 0.13124730E+00 0.13096362E+00 0.13067842E+00 0.13039107E+00
|
|
0.13010098E+00 0.12980762E+00 0.12951049E+00 0.12920914E+00 0.12890321E+00
|
|
0.12859235E+00 0.12827631E+00 0.12795489E+00 0.12762796E+00 0.12729544E+00
|
|
0.12695734E+00 0.12661372E+00 0.12626472E+00 0.12591053E+00 0.12555140E+00
|
|
0.12518765E+00 0.12481965E+00 0.12444781E+00 0.12407259E+00 0.12369450E+00
|
|
0.12331409E+00 0.12293191E+00 0.12254858E+00 0.12216470E+00 0.12178091E+00
|
|
0.12139784E+00 0.12101613E+00 0.12063641E+00 0.12025930E+00 0.11988541E+00
|
|
0.11951532E+00 0.11914958E+00 0.11878870E+00 0.11843317E+00 0.11808343E+00
|
|
0.11773987E+00 0.11740282E+00 0.11707258E+00 0.11674939E+00 0.11643341E+00
|
|
0.11612476E+00 0.11582351E+00 0.11552965E+00 0.11524312E+00 0.11496380E+00
|
|
0.11469151E+00 0.11442602E+00 0.11416704E+00 0.11391424E+00 0.11366725E+00
|
|
0.11342562E+00 0.11318892E+00 0.11295663E+00 0.11272824E+00 0.11250321E+00
|
|
0.11228096E+00 0.11206092E+00 0.11184250E+00 0.11162511E+00 0.11140817E+00
|
|
0.11119111E+00 0.11097336E+00 0.11075438E+00 0.11053365E+00 0.11031069E+00
|
|
0.11008504E+00 0.10985629E+00 0.10962407E+00 0.10938804E+00 0.10914792E+00
|
|
0.10890348E+00 0.10865453E+00 0.10840094E+00 0.10814265E+00 0.10787963E+00
|
|
0.10761190E+00 0.10733957E+00 0.10706277E+00 0.10678168E+00 0.10649655E+00
|
|
0.10620766E+00 0.10591533E+00 0.10561994E+00 0.10532187E+00 0.10502157E+00
|
|
0.10471949E+00 0.10441611E+00 0.10411195E+00 0.10380750E+00 0.10350329E+00
|
|
0.10319985E+00 0.10289770E+00 0.10259736E+00 0.10229933E+00 0.10200411E+00
|
|
0.10171215E+00 0.10142390E+00 0.10113978E+00 0.10086017E+00 0.10058540E+00
|
|
0.10031577E+00 0.10005156E+00 0.99792978E-01 0.99540193E-01 0.99293328E-01
|
|
0.99052459E-01 0.98817610E-01 0.98588757E-01 0.98365827E-01 0.98148698E-01
|
|
0.97937203E-01 0.97731130E-01 0.97530225E-01 0.97334195E-01 0.97142707E-01
|
|
0.96955400E-01 0.96771879E-01 0.96591726E-01 0.96414497E-01 0.96239735E-01
|
|
0.96066966E-01 0.95895709E-01 0.95725476E-01 0.95555783E-01 0.95386148E-01
|
|
0.95216099E-01 0.95045178E-01 0.94872945E-01 0.94698983E-01 0.94522899E-01
|
|
0.94344330E-01 0.94162946E-01 0.93978451E-01 0.93790588E-01 0.93599139E-01
|
|
0.93403927E-01 0.93204820E-01 0.93001728E-01 0.92794609E-01 0.92583463E-01
|
|
0.92368337E-01 0.92149319E-01 0.91926543E-01 0.91700184E-01 0.91470454E-01
|
|
0.91237604E-01 0.91001919E-01 0.90763714E-01 0.90523335E-01 0.90281152E-01
|
|
0.90037554E-01 0.89792951E-01 0.89547764E-01 0.89302426E-01 0.89057374E-01
|
|
0.88813047E-01 0.88569881E-01 0.88328303E-01 0.88088732E-01 0.87851569E-01
|
|
0.87617198E-01 0.87385980E-01 0.87158250E-01 0.86934315E-01 0.86714450E-01
|
|
0.86498897E-01 0.86287863E-01 0.86081515E-01 0.85879983E-01 0.85683358E-01
|
|
0.85491686E-01 0.85304976E-01 0.85123193E-01 0.84946265E-01 0.84774075E-01
|
|
0.84606474E-01 0.84443271E-01 0.84284243E-01 0.84129135E-01 0.83977661E-01
|
|
0.83829509E-01 0.83684343E-01 0.83541806E-01 0.83401522E-01 0.83263104E-01
|
|
0.83126153E-01 0.82990265E-01 0.82855032E-01 0.82720048E-01 0.82584911E-01
|
|
0.82449231E-01 0.82312628E-01 0.82174739E-01 0.82035220E-01 0.81893749E-01
|
|
0.81750032E-01 0.81603798E-01 0.81454810E-01 0.81302863E-01 0.81147783E-01
|
|
0.80989434E-01 0.80827715E-01 0.80662565E-01 0.80493956E-01 0.80321902E-01
|
|
0.80146453E-01 0.79967695E-01 0.79785750E-01 0.79600776E-01 0.79412960E-01
|
|
0.79222523E-01 0.79029713E-01 0.78834802E-01 0.78638088E-01 0.78439887E-01
|
|
0.78240534E-01 0.78040377E-01 0.77839773E-01 0.77639090E-01 0.77438697E-01
|
|
0.77238964E-01 0.77040257E-01 0.76842936E-01 0.76647351E-01 0.76453836E-01
|
|
0.76262713E-01 0.76074279E-01 0.75888812E-01 0.75706566E-01 0.75527767E-01
|
|
0.75352611E-01 0.75181266E-01 0.75013866E-01 0.74850514E-01 0.74691276E-01
|
|
0.74536186E-01 0.74385241E-01 0.74238407E-01 0.74095612E-01 0.73956753E-01
|
|
0.73821695E-01 0.73690270E-01 0.73562286E-01 0.73437519E-01 0.73315724E-01
|
|
0.73196632E-01 0.73079954E-01 0.72965386E-01 0.72852607E-01 0.72741287E-01
|
|
0.72631089E-01 0.72521667E-01 0.72412679E-01 0.72303780E-01 0.72194632E-01
|
|
gradient corrections used for XC
|
|
5
|
|
core charge-density (partial)
|
|
0.26956851E-02 0.26948879E-02 0.26924976E-02 0.26885178E-02 0.26829551E-02
|
|
0.26758182E-02 0.26671185E-02 0.26568697E-02 0.26450880E-02 0.26317922E-02
|
|
0.26170031E-02 0.26007439E-02 0.25830402E-02 0.25639196E-02 0.25434119E-02
|
|
0.25215489E-02 0.24983643E-02 0.24738939E-02 0.24481750E-02 0.24212469E-02
|
|
0.23931503E-02 0.23639276E-02 0.23336224E-02 0.23022798E-02 0.22699462E-02
|
|
0.22366689E-02 0.22024963E-02 0.21674778E-02 0.21316636E-02 0.20951042E-02
|
|
0.20578513E-02 0.20199565E-02 0.19814721E-02 0.19424506E-02 0.19029443E-02
|
|
0.18630061E-02 0.18226882E-02 0.17820431E-02 0.17411227E-02 0.16999786E-02
|
|
0.16586620E-02 0.16172234E-02 0.15757125E-02 0.15341786E-02 0.14926697E-02
|
|
0.14512331E-02 0.14099150E-02 0.13687605E-02 0.13278136E-02 0.12871169E-02
|
|
0.12467118E-02 0.12066384E-02 0.11669351E-02 0.11276391E-02 0.10887861E-02
|
|
0.10504099E-02 0.10125431E-02 0.97521650E-03 0.93845915E-03 0.90229855E-03
|
|
0.86676047E-03 0.83186896E-03 0.79764634E-03 0.76411323E-03 0.73128851E-03
|
|
0.69918935E-03 0.66783118E-03 0.63722777E-03 0.60739118E-03 0.57833182E-03
|
|
0.55005845E-03 0.52257823E-03 0.49589673E-03 0.47001796E-03 0.44494445E-03
|
|
0.42067724E-03 0.39721593E-03 0.37455875E-03 0.35270258E-03 0.33164303E-03
|
|
0.31137445E-03 0.29189001E-03 0.27318174E-03 0.25524059E-03 0.23805651E-03
|
|
0.22161846E-03 0.20591448E-03 0.19093180E-03 0.17665682E-03 0.16307522E-03
|
|
0.15017201E-03 0.13793157E-03 0.12633773E-03 0.11537381E-03 0.10502268E-03
|
|
0.95266838E-04 0.86088431E-04 0.77469330E-04 0.69391177E-04 0.61835435E-04
|
|
0.54783440E-04 0.48216450E-04 0.42115690E-04 0.36462395E-04 0.31237860E-04
|
|
0.26423475E-04 0.22000766E-04 0.17951438E-04 0.14257401E-04 0.10900813E-04
|
|
0.78641060E-05 0.51300188E-05 0.26816223E-05 0.50234588E-06 -0.14239987E-05
|
|
-0.31131967E-05 -0.45806104E-05 -0.58411624E-05 -0.69093198E-05 -0.77990812E-05
|
|
-0.85239648E-05 -0.90969994E-05 -0.95307162E-05 -0.98371432E-05 -0.10027801E-04
|
|
-0.10113698E-04 -0.10105336E-04 -0.10012700E-04 -0.98452723E-05 -0.96120262E-05
|
|
-0.93214360E-05 -0.89814816E-05 -0.85996553E-05 -0.81829709E-05 -0.77379722E-05
|
|
-0.72707439E-05 -0.67869224E-05 -0.62917078E-05 -0.57898765E-05 -0.52857946E-05
|
|
-0.47834316E-05 -0.42863751E-05 -0.37978450E-05 -0.33207093E-05 -0.28574991E-05
|
|
-0.24104243E-05 -0.19813897E-05 -0.15720106E-05 -0.11836287E-05 -0.81732829E-06
|
|
-0.47395201E-06 -0.15411646E-06 0.14177213E-06 0.41350264E-06 0.66104393E-06
|
|
0.88453011E-06 0.10842461E-05 0.12606136E-05 0.14141774E-05 0.15455922E-05
|
|
0.16556097E-05 0.17450666E-05 0.18148726E-05 0.18659991E-05 0.18994686E-05
|
|
0.19163445E-05 0.19177212E-05 0.19047153E-05 0.18784569E-05 0.18400816E-05
|
|
0.17907231E-05 0.17315063E-05 0.16635410E-05 0.15879162E-05 0.15056946E-05
|
|
0.14179081E-05 0.13255534E-05 0.12295886E-05 0.11309293E-05 0.10304468E-05
|
|
0.92896462E-06 0.82725761E-06 0.72604987E-06 0.62601385E-06 0.52776961E-06
|
|
0.43188445E-06 0.33887283E-06 0.24919672E-06 0.16326606E-06 0.81439654E-07
|
|
0.40262264E-08 -0.68714308E-07 -0.13656933E-06 -0.19937183E-06 -0.25699859E-06
|
|
-0.30936819E-06 -0.35643889E-06 -0.39820647E-06 -0.43470186E-06 -0.46598888E-06
|
|
-0.49216175E-06 -0.51334268E-06 -0.52967942E-06 -0.54134281E-06 -0.54852426E-06
|
|
-0.55143342E-06 -0.55029570E-06 -0.54534999E-06 -0.53684633E-06 -0.52504370E-06
|
|
-0.51020789E-06 -0.49260943E-06 -0.47252162E-06 -0.45021864E-06 -0.42597380E-06
|
|
-0.40005786E-06 -0.37273747E-06 -0.34427373E-06 -0.31492086E-06 -0.28492498E-06
|
|
-0.25452299E-06 -0.22394162E-06 -0.19339654E-06 -0.16309161E-06 -0.13321823E-06
|
|
-0.10395482E-06 -0.75466363E-07 -0.47904135E-07 -0.21405430E-07 0.39065408E-08
|
|
0.27922686E-07 0.50547986E-07 0.71701356E-07 0.91315432E-07 0.10933629E-06
|
|
0.12572310E-06 0.14044769E-06 0.15349412E-06 0.16485813E-06 0.17454657E-06
|
|
0.18257685E-06 0.18897624E-06 0.19378124E-06 0.19703692E-06 0.19879615E-06
|
|
0.19911893E-06 0.19807167E-06 0.19572642E-06 0.19216018E-06 0.18745416E-06
|
|
0.18169308E-06 0.17496446E-06 0.16735793E-06 0.15896458E-06 0.14987633E-06
|
|
0.14018527E-06 0.12998312E-06 0.11936066E-06 0.10840718E-06 0.97210008E-07
|
|
0.85854060E-07 0.74421402E-07 0.62990870E-07 0.51637725E-07 0.40433344E-07
|
|
0.29444942E-07 0.18735345E-07 0.83627867E-08 -0.16192457E-08 -0.11162140E-07
|
|
-0.20222244E-07 -0.28760923E-07 -0.36744579E-07 -0.44144641E-07 -0.50937524E-07
|
|
-0.57104559E-07 -0.62631899E-07 -0.67510393E-07 -0.71735446E-07 -0.75306849E-07
|
|
-0.78228593E-07 -0.80508664E-07 -0.82158829E-07 -0.83194392E-07 -0.83633960E-07
|
|
-0.83499180E-07 -0.82814479E-07 -0.81606794E-07 -0.79905300E-07 -0.77741134E-07
|
|
-0.75147120E-07 -0.72157492E-07 -0.68807622E-07 -0.65133755E-07 -0.61172744E-07
|
|
-0.56961793E-07 -0.52538215E-07 -0.47939188E-07 -0.43201533E-07 -0.38361495E-07
|
|
-0.33454537E-07 -0.28515156E-07 -0.23576698E-07 -0.18671199E-07 -0.13829235E-07
|
|
-0.90797884E-08 -0.44501276E-08 0.34295102E-10 0.43499333E-08 0.84752195E-08
|
|
0.12390624E-07 0.16078698E-07 0.19524104E-07 0.22713630E-07 0.25636193E-07
|
|
0.28282824E-07 0.30646648E-07 0.32722846E-07 0.34508608E-07 0.36003075E-07
|
|
0.37207273E-07 0.38124034E-07 0.38757915E-07 0.39115100E-07 0.39203307E-07
|
|
0.39031681E-07 0.38610684E-07 0.37951983E-07 0.37068333E-07 0.35973454E-07
|
|
0.34681919E-07 0.33209022E-07 0.31570665E-07 0.29783232E-07 0.27863470E-07
|
|
0.25828376E-07 0.23695074E-07 0.21480712E-07 0.19202347E-07 0.16876847E-07
|
|
0.14520792E-07 0.12150375E-07 0.97813212E-08 0.74288040E-08 0.51073681E-08
|
|
0.28308617E-08 0.61237406E-09 -0.15358199E-08 -0.36023086E-08 -0.55765849E-08
|
|
-0.74490811E-08 -0.92111966E-08 -0.10855319E-07 -0.12374837E-07 -0.13764149E-07
|
|
-0.15018664E-07 -0.16134795E-07 -0.17109951E-07 -0.17942515E-07 -0.18631827E-07
|
|
-0.19178150E-07 -0.19582647E-07 -0.19847333E-07 -0.19975044E-07 -0.19969388E-07
|
|
-0.19834695E-07 -0.19575973E-07 -0.19198848E-07 -0.18709515E-07 -0.18114674E-07
|
|
-0.17421480E-07 -0.16637477E-07 -0.15770541E-07 -0.14828824E-07 -0.13820687E-07
|
|
-0.12754647E-07 -0.11639319E-07 -0.10483354E-07 -0.92953922E-08 -0.80840013E-08
|
|
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0.45462067E-08 0.54571835E-08 0.63059662E-08 0.70890179E-08 0.78033217E-08
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|
0.84463835E-08 0.90162322E-08 0.95114162E-08 0.99309965E-08 0.10274537E-07
|
|
0.10542094E-07 0.10734198E-07 0.10851840E-07 0.10896447E-07 0.10869866E-07
|
|
0.10774336E-07 0.10612464E-07 0.10387198E-07 0.10101796E-07 0.97598041E-08
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|
0.93650167E-08 0.89214524E-08 0.84333197E-08 0.79049862E-08 0.73409466E-08
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0.67457913E-08 0.61241749E-08 0.54807856E-08 0.48203154E-08 0.41474302E-08
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0.34667422E-08 0.27827825E-08 0.20999751E-08 0.14226128E-08 0.75483407E-09
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-0.37750647E-08 -0.34100711E-08 -0.30327502E-08 -0.26457995E-08 -0.22519071E-08
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-0.18537352E-08 -0.14539040E-08 -0.10549768E-08 -0.65944544E-09 -0.26971674E-09
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0.11190021E-09 0.48320592E-09 0.84212128E-09 0.11866974E-08 0.15151245E-08
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|
0.18257392E-08 0.21170316E-08 0.23876505E-08 0.26364079E-08 0.28622819E-08
|
|
0.30644194E-08 0.32421368E-08 0.33949200E-08 0.35224234E-08 0.36244681E-08
|
|
0.37010384E-08 0.37522781E-08 0.37784856E-08 0.37801086E-08 0.37577368E-08
|
|
0.37120957E-08 0.36440381E-08 0.35545359E-08 0.34446714E-08 0.33156275E-08
|
|
0.31686783E-08 0.30051785E-08 0.28265538E-08 0.26342896E-08 0.24299207E-08
|
|
0.22150207E-08 0.19911912E-08 0.17600511E-08 0.15232263E-08 0.12823394E-08
|
|
0.10390000E-08 0.79479449E-09 0.55127727E-09 0.30996168E-09 0.72311632E-10
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-0.16026627E-09 -0.38643010E-09 -0.60490939E-09 -0.81451133E-09 -0.10141263E-08
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-0.60610841E-09 -0.45130621E-09 -0.29702272E-09 -0.14421284E-09 0.61985696E-11
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0.15332178E-09 0.29630692E-09 0.43434832E-09 0.56668859E-09 0.69262223E-09
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|
0.81149885E-09 0.92272602E-09 0.10257717E-08 0.11201661E-08 0.12055035E-08
|
|
0.12814430E-08 0.13477098E-08 0.14040948E-08 0.14504550E-08 0.14867127E-08
|
|
0.15128548E-08 0.15289313E-08 0.15350539E-08 0.15313936E-08 0.15181788E-08
|
|
0.14956926E-08 0.14642694E-08 0.14242927E-08 0.13761907E-08 0.13204334E-08
|
|
0.12575285E-08 0.11880176E-08 0.11124721E-08 0.10314890E-08 0.94568677E-09
|
|
0.85570104E-09 0.76218029E-09 0.66578159E-09 0.56716641E-09 0.46699635E-09
|
|
0.36592913E-09 0.26461456E-09 0.16369071E-09 0.63780179E-10 -0.34513406E-10
|
|
-0.13060875E-09 -0.22395004E-09 -0.31400981E-09 -0.40029171E-09 -0.48233285E-09
|
|
-0.55970604E-09 -0.63202171E-09 -0.69892952E-09 -0.76011978E-09 -0.81532450E-09
|
|
-0.86431826E-09 -0.90691870E-09 -0.94298682E-09 -0.97242696E-09 -0.99518653E-09
|
|
-0.10112555E-08 -0.10206655E-08 -0.10234889E-08 -0.10198378E-08 -0.10098620E-08
|
|
-0.99374760E-09 -0.97171544E-09 -0.94401857E-09 -0.91094032E-09 -0.87279186E-09
|
|
-0.82990981E-09 -0.78265359E-09 -0.73140280E-09 -0.67655446E-09 -0.61852021E-09
|
|
-0.55772353E-09 -0.49459684E-09 -0.42957868E-09 -0.36311088E-09 -0.29563578E-09
|
|
-0.22759347E-09 -0.15941912E-09 -0.91540379E-10 -0.24374909E-10 0.41672043E-10
|
|
0.10620989E-09 0.16886483E-09 0.22928187E-09 0.28712661E-09 0.34208696E-09
|
|
0.39387462E-09 0.44222643E-09 0.48690549E-09 0.52770215E-09 0.56443481E-09
|
|
0.59695046E-09 0.62512514E-09 0.64886412E-09 0.66810198E-09 0.68280242E-09
|
|
0.69295797E-09 0.69858952E-09 0.69974559E-09 0.69650159E-09 0.68895883E-09
|
|
0.67724340E-09 0.66150496E-09 0.64191535E-09 0.61866715E-09 0.59197209E-09
|
|
0.56205941E-09 0.52917408E-09 0.49357506E-09 0.45553340E-09 0.41533037E-09
|
|
0.37325551E-09 0.32960471E-09 0.28467830E-09 0.23877904E-09 0.19221027E-09
|
|
0.14527401E-09 0.98269090E-10 0.51489414E-10 0.52221955E-11 -0.40253680E-10
|
|
-0.84669230E-10 -0.12776686E-09 -0.16930174E-09 -0.20904311E-09 -0.24677542E-09
|
|
-0.28229942E-09 -0.31543307E-09 -0.34601241E-09 -0.37389217E-09 -0.39894643E-09
|
|
-0.42106896E-09 -0.44017359E-09 -0.45619440E-09 -0.46908570E-09 -0.47882202E-09
|
|
-0.48539788E-09 -0.48882748E-09 -0.48914430E-09 -0.48640049E-09 -0.48066626E-09
|
|
-0.47202916E-09 -0.46059318E-09 -0.44647785E-09 -0.42981725E-09 -0.41075890E-09
|
|
-0.38946263E-09 -0.36609939E-09 -0.34084996E-09 -0.31390374E-09 -0.28545737E-09
|
|
-0.25571340E-09 -0.22487897E-09 -0.19316443E-09 -0.16078199E-09 -0.12794436E-09
|
|
-0.94863484E-10 -0.61749180E-10 -0.28807920E-10 0.37583950E-11 0.35753608E-10
|
|
0.66988414E-10 0.97281416E-10 0.12646011E-09 0.15436179E-09 0.18083442E-09
|
|
0.20573732E-09 0.22894195E-09 0.25033240E-09 0.26980594E-09 0.28727344E-09
|
|
0.30265967E-09 0.31590354E-09 0.32695826E-09 0.33579134E-09 0.34238463E-09
|
|
0.34673411E-09 0.34884976E-09 0.34875519E-09 0.34648733E-09 0.34209596E-09
|
|
0.33564318E-09 0.32720284E-09 0.31685988E-09 0.30470964E-09 0.29085708E-09
|
|
0.27541600E-09 0.25850815E-09 0.24026241E-09 0.22081383E-09 0.20030272E-09
|
|
0.17887369E-09 0.15667468E-09 0.13385602E-09 0.11056943E-09 0.86967102E-10
|
|
0.63200706E-10 0.39420500E-10 0.15774409E-10 -0.75928455E-11 -0.30540588E-10
|
|
-0.52932990E-10 -0.74639834E-10 -0.95537223E-10 -0.11550825E-09 -0.13444359E-09
|
|
-0.15224208E-09 -0.16881120E-09 -0.18406749E-09 -0.19793697E-09 -0.21035537E-09
|
|
-0.22126845E-09 -0.23063213E-09 -0.23841261E-09 -0.24458642E-09 -0.24914042E-09
|
|
-0.25207166E-09 -0.25338733E-09 -0.25310446E-09 -0.25124973E-09 -0.24785913E-09
|
|
-0.24297759E-09 -0.23665855E-09 -0.22896355E-09 -0.21996165E-09 -0.20972896E-09
|
|
-0.19834799E-09 -0.18590711E-09 -0.17249986E-09 -0.15822434E-09 -0.14318250E-09
|
|
-0.12747944E-09 -0.11122277E-09 -0.94521848E-10 -0.77487123E-10 -0.60229406E-10
|
|
-0.42859194E-10 -0.25485995E-10 -0.82176645E-11 0.88402350E-11 0.25585048E-10
|
|
0.41917617E-10 0.57742838E-10 0.72970188E-10 0.87514213E-10 0.10129498E-09
|
|
0.11423848E-09 0.12627700E-09 0.13734945E-09 0.14740163E-09 0.15638647E-09
|
|
0.16426420E-09 0.17100250E-09 0.17657659E-09 0.18096924E-09 0.18417081E-09
|
|
0.18617915E-09 0.18699952E-09 0.18664448E-09 0.18513364E-09 0.18249347E-09
|
|
0.17875707E-09 0.17396378E-09 0.16815892E-09 0.16139340E-09 0.15372331E-09
|
|
0.14520951E-09 0.13591718E-09 0.12591537E-09 0.11527650E-09 0.10407585E-09
|
|
0.92391088E-10 0.80301741E-10 0.67888669E-10 0.55233560E-10 0.42418406E-10
|
|
0.29524994E-10 0.16634409E-10 0.38265403E-11 -0.88203924E-11 -0.21230298E-10
|
|
-0.33329650E-10 -0.45047906E-10 -0.56317898E-10 -0.67076196E-10 -0.77263447E-10
|
|
-0.86824685E-10 -0.95709600E-10 -0.10387279E-09 -0.11127396E-09 -0.11787810E-09
|
|
-0.12365565E-09 -0.12858255E-09 -0.13264036E-09 -0.13581628E-09 -0.13810314E-09
|
|
-0.13949935E-09 -0.14000889E-09 -0.13964112E-09 -0.13841072E-09 -0.13633749E-09
|
|
-0.13344614E-09 -0.12976613E-09 -0.12533134E-09 -0.12017986E-09 -0.11435366E-09
|
|
-0.10789832E-09 -0.10086264E-09 -0.93298335E-10 -0.85259668E-10 -0.76803070E-10
|
|
-0.67986770E-10 -0.58870408E-10 -0.49514648E-10 -0.39980790E-10 -0.30330383E-10
|
|
-0.20624842E-10 -0.10925071E-10 -0.12910964E-11 0.82182941E-11 0.17545894E-10
|
|
0.26636410E-10 0.35436776E-10 0.43896450E-10 0.51967692E-10 0.59605816E-10
|
|
0.66769429E-10 0.73420634E-10 0.79525223E-10 0.85052833E-10 0.89977082E-10
|
|
0.94275675E-10 0.97930489E-10 0.10092763E-09 0.10325744E-09 0.10491454E-09
|
|
0.10589778E-09 0.10621016E-09 0.10585882E-09 0.10485488E-09 0.10321336E-09
|
|
0.10095301E-09 0.98096159E-10 0.94668503E-10 0.90698935E-10 0.86219307E-10
|
|
0.81264192E-10 0.75870640E-10 0.70077914E-10 0.63927218E-10 0.57461418E-10
|
|
0.50724756E-10 0.43762557E-10 0.36620936E-10 0.29346505E-10 0.21986076E-10
|
|
0.14586372E-10 0.71937408E-11 -0.14612934E-12 -0.73884789E-11 -0.14489742E-10
|
|
-0.21407800E-10 -0.28102221E-10 -0.34534487E-10 -0.40668206E-10 -0.46469308E-10
|
|
-0.51906227E-10 -0.56950059E-10 -0.61574707E-10 -0.65757007E-10 -0.69476828E-10
|
|
-0.72717160E-10 -0.75464178E-10 -0.77707282E-10 -0.79439127E-10 -0.80655618E-10
|
|
-0.81355900E-10 -0.81542315E-10 -0.81220352E-10 -0.80398568E-10 -0.79088499E-10
|
|
-0.77304545E-10 -0.75063851E-10 -0.72386161E-10 -0.69293665E-10 -0.65810830E-10
|
|
-0.61964221E-10 -0.57782307E-10 -0.53295266E-10 -0.48534773E-10 -0.43533788E-10
|
|
-0.38326335E-10 -0.32947280E-10 -0.27432104E-10 -0.21816677E-10 -0.16137033E-10
|
|
-0.10429142E-10 -0.47286959E-11 0.92911439E-12 0.65098064E-11 0.11979810E-10
|
|
0.17306664E-10 0.22459200E-10 0.27407719E-10 0.32124159E-10 0.36582242E-10
|
|
0.40757616E-10 0.44627983E-10 0.48173207E-10 0.51375414E-10 0.54219069E-10
|
|
0.56691051E-10 0.58780693E-10 0.60479828E-10 0.61782797E-10 0.62686464E-10
|
|
0.63190192E-10 0.63295828E-10 0.63007651E-10 0.62332319E-10 0.61278801E-10
|
|
0.59858287E-10 0.58084100E-10 0.55971578E-10 0.53537961E-10 0.50802260E-10
|
|
0.47785118E-10 0.44508660E-10 0.40996341E-10 0.37272787E-10 0.33363624E-10
|
|
0.29295311E-10 0.25094965E-10 0.20790190E-10 0.16408894E-10 0.11979119E-10
|
|
0.75288631E-11 0.30859122E-11 -0.13223326E-11 -0.56690173E-11 -0.99279937E-11
|
|
-0.14073973E-10 -0.18082669E-10 -0.21930939E-10 -0.25596911E-10 -0.29060100E-10
|
|
-0.32301523E-10 -0.35303796E-10 -0.38051217E-10 -0.40529851E-10 -0.42727588E-10
|
|
-0.44634198E-10 -0.46241372E-10 -0.47542749E-10 -0.48533931E-10 -0.49212492E-10
|
|
kinetic energy density (partial)
|
|
0.17290945E+01 0.17285841E+01 0.17270538E+01 0.17245059E+01 0.17209446E+01
|
|
0.17163755E+01 0.17108057E+01 0.17042442E+01 0.16967013E+01 0.16881888E+01
|
|
0.16787202E+01 0.16683103E+01 0.16569753E+01 0.16447329E+01 0.16316023E+01
|
|
0.16176036E+01 0.16027584E+01 0.15870895E+01 0.15706209E+01 0.15533776E+01
|
|
0.15353856E+01 0.15166720E+01 0.14972647E+01 0.14771925E+01 0.14564850E+01
|
|
0.14351725E+01 0.14132859E+01 0.13908568E+01 0.13679172E+01 0.13444995E+01
|
|
0.13206367E+01 0.12963618E+01 0.12717083E+01 0.12467096E+01 0.12213994E+01
|
|
0.11958113E+01 0.11699789E+01 0.11439355E+01 0.11177147E+01 0.10913492E+01
|
|
0.10648719E+01 0.10383150E+01 0.10117105E+01 0.98508985E+00 0.95848380E+00
|
|
0.93192264E+00 0.90543598E+00 0.87905269E+00 0.85280094E+00 0.82670808E+00
|
|
0.80080062E+00 0.77510421E+00 0.74964360E+00 0.72444257E+00 0.69952396E+00
|
|
0.67490961E+00 0.65062032E+00 0.62667587E+00 0.60309497E+00 0.57989526E+00
|
|
0.55709331E+00 0.53470458E+00 0.51274343E+00 0.49122312E+00 0.47015583E+00
|
|
0.44955260E+00 0.42942340E+00 0.40977711E+00 0.39062154E+00 0.37196342E+00
|
|
0.35380843E+00 0.33616124E+00 0.31902548E+00 0.30240381E+00 0.28629791E+00
|
|
0.27070852E+00 0.25563546E+00 0.24107766E+00 0.22703319E+00 0.21349931E+00
|
|
0.20047246E+00 0.18794833E+00 0.17592189E+00 0.16438738E+00 0.15333844E+00
|
|
0.14276803E+00 0.13266856E+00 0.12303189E+00 0.11384935E+00 0.10511182E+00
|
|
0.96809732E-01 0.88933116E-01 0.81471646E-01 0.74414669E-01 0.67751243E-01
|
|
0.61470175E-01 0.55560051E-01 0.50009275E-01 0.44806100E-01 0.39938664E-01
|
|
0.35395019E-01 0.31163163E-01 0.27231070E-01 0.23586720E-01 0.20218126E-01
|
|
0.17113360E-01 0.14260579E-01 0.11648050E-01 0.92641732E-02 0.70975013E-02
|
|
0.51367625E-02 0.33708785E-02 0.17889825E-02 0.38043563E-03 -0.86515782E-03
|
|
-0.19579367E-02 -0.29077704E-02 -0.37242477E-02 -0.44166664E-02 -0.49940254E-02
|
|
-0.54650164E-02 -0.58380181E-02 -0.61210912E-02 -0.63219740E-02 -0.64480800E-02
|
|
-0.65064958E-02 -0.65039806E-02 -0.64469664E-02 -0.63415589E-02 -0.61935402E-02
|
|
-0.60083709E-02 -0.57911949E-02 -0.55468428E-02 -0.52798380E-02 -0.49944022E-02
|
|
-0.46944620E-02 -0.43836558E-02 -0.40653416E-02 -0.37426050E-02 -0.34182677E-02
|
|
-0.30948962E-02 -0.27748111E-02 -0.24600964E-02 -0.21526095E-02 -0.18539907E-02
|
|
-0.15656736E-02 -0.12888947E-02 -0.10247041E-02 -0.77397550E-03 -0.53741650E-03
|
|
-0.31557862E-03 -0.10886752E-03 0.82447043E-04 0.25822137E-03 0.41842813E-03
|
|
0.56314687E-03 0.69255474E-03 0.80691741E-03 0.90658036E-03 0.99196028E-03
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-0.24773254E-07 -0.21277693E-07 -0.17694470E-07 -0.14046882E-07 -0.10358331E-07
|
|
-0.66521720E-08 -0.29515738E-08 0.72062322E-09 0.43420435E-08 0.78909080E-08
|
|
0.11346161E-07 0.14687592E-07 0.17895946E-07 0.20953036E-07 0.23841836E-07
|
|
0.26546574E-07 0.29052813E-07 0.31347525E-07 0.33419149E-07 0.35257650E-07
|
|
0.36854555E-07 0.38202994E-07 0.39297713E-07 0.40135093E-07 0.40713149E-07
|
|
0.41031524E-07 0.41091468E-07 0.40895811E-07 0.40448931E-07 0.39756698E-07
|
|
0.38826428E-07 0.37666817E-07 0.36287869E-07 0.34700821E-07 0.32918055E-07
|
|
0.30953010E-07 0.28820087E-07 0.26534545E-07 0.24112399E-07 0.21570312E-07
|
|
0.18925484E-07 0.16195537E-07 0.13398406E-07 0.10552219E-07 0.76751892E-08
|
|
0.47854954E-08 0.19011747E-08 -0.95998873E-09 -0.37805697E-08 -0.65436053E-08
|
|
-0.92326938E-08 -0.11832089E-07 -0.14326788E-07 -0.16702618E-07 -0.18946310E-07
|
|
-0.21045572E-07 -0.22989151E-07 -0.24766892E-07 -0.26369787E-07 -0.27790014E-07
|
|
-0.29020975E-07 -0.30057320E-07 -0.30894962E-07 -0.31531094E-07 -0.31964184E-07
|
|
Kinetic energy density valence
|
|
0.18956303E+03 0.18932861E+03 0.18862781E+03 0.18746800E+03 0.18586123E+03
|
|
0.18382392E+03 0.18137647E+03 0.17854271E+03 0.17534940E+03 0.17182563E+03
|
|
0.16800222E+03 0.16391115E+03 0.15958498E+03 0.15505642E+03 0.15035780E+03
|
|
0.14552074E+03 0.14057575E+03 0.13555205E+03 0.13047728E+03 0.12537737E+03
|
|
0.12027645E+03 0.11519674E+03 0.11015855E+03 0.10518026E+03 0.10027837E+03
|
|
0.95467491E+02 0.90760487E+02 0.86168486E+02 0.81700992E+02 0.77365972E+02
|
|
0.73169952E+02 0.69118115E+02 0.65214402E+02 0.61461610E+02 0.57861489E+02
|
|
0.54414836E+02 0.51121591E+02 0.47980919E+02 0.44991297E+02 0.42150595E+02
|
|
0.39456147E+02 0.36904825E+02 0.34493103E+02 0.32217120E+02 0.30072734E+02
|
|
0.28055575E+02 0.26161094E+02 0.24384605E+02 0.22721327E+02 0.21166416E+02
|
|
0.19715001E+02 0.18362210E+02 0.17103200E+02 0.15933173E+02 0.14847403E+02
|
|
0.13841246E+02 0.12910164E+02 0.12049729E+02 0.11255639E+02 0.10523725E+02
|
|
0.98499598E+01 0.92304621E+01 0.86615017E+01 0.81395024E+01 0.76610443E+01
|
|
0.72228646E+01 0.68218576E+01 0.64550743E+01 0.61197208E+01 0.58131565E+01
|
|
0.55328915E+01 0.52765834E+01 0.50420339E+01 0.48271856E+01 0.46301170E+01
|
|
0.44490390E+01 0.42822900E+01 0.41283312E+01 0.39857421E+01 0.38532154E+01
|
|
0.37295520E+01 0.36136562E+01 0.35045305E+01 0.34012710E+01 0.33030619E+01
|
|
0.32091710E+01 0.31189450E+01 0.30318040E+01 0.29472379E+01 0.28648008E+01
|
|
0.27841074E+01 0.27048279E+01 0.26266844E+01 0.25494467E+01 0.24729280E+01
|
|
0.23969815E+01 0.23214968E+01 0.22463958E+01 0.21716302E+01 0.20971778E+01
|
|
0.20230395E+01 0.19492365E+01 0.18758077E+01 0.18028069E+01 0.17303006E+01
|
|
0.16583656E+01 0.15870871E+01 0.15165562E+01 0.14468689E+01 0.13781238E+01
|
|
0.13104208E+01 0.12438598E+01 0.11785391E+01 0.11145547E+01 0.10519989E+01
|
|
0.99095983E+00 0.93152016E+00 0.87375686E+00 0.81774043E+00 0.76353450E+00
|
|
0.71119544E+00 0.66077207E+00 0.61230549E+00 0.56582896E+00 0.52136783E+00
|
|
0.47893957E+00 0.43855388E+00 0.40021280E+00 0.36391092E+00 0.32963565E+00
|
|
0.29736742E+00 0.26708010E+00 0.23874130E+00 0.21231275E+00 0.18775072E+00
|
|
0.16500644E+00 0.14402653E+00 0.12475348E+00 0.10712605E+00 0.91079783E-01
|
|
0.76547449E-01 0.63459491E-01 0.51744486E-01 0.41329590E-01 0.32140965E-01
|
|
0.24104200E-01 0.17144712E-01 0.11188134E-01 0.61606790E-02 0.19894863E-02
|
|
-0.13970542E-02 -0.40690004E-02 -0.60945808E-02 -0.75399410E-02 -0.84689146E-02
|
|
-0.89428193E-02 -0.90202783E-02 -0.87570663E-02 -0.82059799E-02 -0.74167328E-02
|
|
-0.64358750E-02 -0.53067343E-02 -0.40693810E-02 -0.27606138E-02 -0.14139663E-02
|
|
-0.59732923E-04 0.12749867E-02 0.25662260E-02 0.37930741E-02 0.49375832E-02
|
|
0.59846637E-02 0.69219660E-02 0.77397528E-02 0.84307611E-02 0.89900574E-02
|
|
0.94148853E-02 0.97045087E-02 0.98600503E-02 0.98843280E-02 0.97816898E-02
|
|
0.95578480E-02 0.92197147E-02 0.87752391E-02 0.82332476E-02 0.76032878E-02
|
|
0.68954772E-02 0.61203576E-02 0.52887553E-02 0.44116486E-02 0.35000428E-02
|
|
0.25648522E-02 0.16167919E-02 0.66627706E-03 -0.27666849E-03 -0.12024944E-02
|
|
-0.21021967E-02 -0.29673819E-02 -0.37903215E-02 -0.45639967E-02 -0.52821359E-02
|
|
-0.59392412E-02 -0.65306079E-02 -0.70523353E-02 -0.75013295E-02 -0.78752987E-02
|
|
-0.81727417E-02 -0.83929296E-02 -0.85358812E-02 -0.86023334E-02 -0.85937059E-02
|
|
-0.85120617E-02 -0.83600635E-02 -0.81409266E-02 -0.78583693E-02 -0.75165605E-02
|
|
-0.71200657E-02 -0.66737920E-02 -0.61829321E-02 -0.56529079E-02 -0.50893150E-02
|
|
-0.44978672E-02 -0.38843425E-02 -0.32545309E-02 -0.26141834E-02 -0.19689639E-02
|
|
-0.13244036E-02 -0.68585786E-03 -0.58466483E-04 0.55288268E-03 0.11435869E-02
|
|
0.17093577E-02 0.22462471E-02 0.27506689E-02 0.32194172E-02 0.36496805E-02
|
|
0.40390523E-02 0.43855377E-02 0.46875566E-02 0.49439432E-02 0.51539420E-02
|
|
0.53172007E-02 0.54337604E-02 0.55040418E-02 0.55288298E-02 0.55092555E-02
|
|
0.54467752E-02 0.53431483E-02 0.52004134E-02 0.50208622E-02 0.48070129E-02
|
|
0.45615828E-02 0.42874594E-02 0.39876715E-02 0.36653607E-02 0.33237519E-02
|
|
0.29661247E-02 0.25957853E-02 0.22160392E-02 0.18301641E-02 0.14413849E-02
|
|
0.10528495E-02 0.66760582E-03 0.28858065E-03 -0.81439835E-04 -0.43982785E-03
|
|
-0.78412998E-03 -0.11120811E-02 -0.14216164E-02 -0.17108815E-02 -0.19782404E-02
|
|
-0.22222814E-02 -0.24418212E-02 -0.26359069E-02 -0.28038162E-02 -0.29450557E-02
|
|
-0.30593572E-02 -0.31466729E-02 -0.32071684E-02 -0.32412144E-02 -0.32493775E-02
|
|
-0.32324088E-02 -0.31912325E-02 -0.31269324E-02 -0.30407388E-02 -0.29340132E-02
|
|
-0.28082340E-02 -0.26649804E-02 -0.25059170E-02 -0.23327778E-02 -0.21473500E-02
|
|
-0.19514585E-02 -0.17469500E-02 -0.15356778E-02 -0.13194870E-02 -0.11002002E-02
|
|
-0.87960392E-03 -0.65943568E-03 -0.44137206E-03 -0.22701745E-03 -0.17893864E-04
|
|
0.18456825E-03 0.37903817E-03 0.56429206E-03 0.73921888E-03 0.90282538E-03
|
|
0.10542398E-02 0.11927148E-02 0.13176288E-02 0.14284865E-02 0.15249190E-02
|
|
0.16066815E-02 0.16736517E-02 0.17258259E-02 0.17633154E-02 0.17863411E-02
|
|
0.17952284E-02 0.17904005E-02 0.17723722E-02 0.17417420E-02 0.16991846E-02
|
|
0.16454434E-02 0.15813212E-02 0.15076726E-02 0.14253950E-02 0.13354203E-02
|
|
0.12387056E-02 0.11362258E-02 0.10289642E-02 0.91790529E-03 0.80402636E-03
|
|
0.68829038E-03 0.57163886E-03 0.45498516E-03 0.33920842E-03 0.22514785E-03
|
|
0.11359767E-03 0.53024740E-05 -0.99046685E-04 -0.19881575E-03 -0.29343046E-03
|
|
-0.38237857E-03 -0.46521152E-03 -0.54154544E-03 -0.61106169E-03 -0.67350680E-03
|
|
-0.72869186E-03 -0.77649147E-03 -0.81684215E-03 -0.84974037E-03 -0.87524013E-03
|
|
-0.89345015E-03 -0.90453079E-03 -0.90869063E-03 -0.90618277E-03 -0.89730097E-03
|
|
-0.88237559E-03 -0.86176940E-03 -0.83587329E-03 -0.80510191E-03 -0.76988939E-03
|
|
-0.73068493E-03 -0.68794862E-03 -0.64214719E-03 -0.59375001E-03 -0.54322523E-03
|
|
-0.49103597E-03 -0.43763694E-03 -0.38347108E-03 -0.32896655E-03 -0.27453398E-03
|
|
-0.22056399E-03 -0.16742493E-03 -0.11546102E-03 -0.64990672E-04 -0.16305227E-04
|
|
0.30332121E-04 0.74687049E-04 0.11655456E-03 0.15575917E-03 0.19215482E-03
|
|
0.22562453E-03 0.25607983E-03 0.28346000E-03 0.30773102E-03 0.32888445E-03
|
|
0.34693602E-03 0.36192419E-03 0.37390854E-03 0.38296802E-03 0.38919919E-03
|
|
0.39271434E-03 0.39363962E-03 0.39211310E-03 0.38828287E-03 0.38230513E-03
|
|
0.37434235E-03 0.36456146E-03 0.35313206E-03 0.34022484E-03 0.32600993E-03
|
|
0.31065549E-03 0.29432635E-03 0.27718275E-03 0.25937929E-03 0.24106389E-03
|
|
0.22237702E-03 0.20345095E-03 0.18440920E-03 0.16536611E-03 0.14642654E-03
|
|
0.12768569E-03 0.10922905E-03 0.91132452E-04 0.73462244E-04 0.56275569E-04
|
|
0.39620707E-04 0.23537521E-04 0.80579651E-05 -0.67933505E-05 -0.20998539E-04
|
|
-0.34545784E-04 -0.47428656E-04 -0.59645414E-04 -0.71198299E-04 -0.82092833E-04
|
|
-0.92337131E-04 -0.10194123E-03 -0.11091647E-03 -0.11927488E-03 -0.12702862E-03
|
|
-0.13418951E-03 -0.14076856E-03 -0.14677559E-03 -0.15221894E-03 -0.15710517E-03
|
|
-0.16143890E-03 -0.16522271E-03 -0.16845704E-03 -0.17114027E-03 -0.17326875E-03
|
|
-0.17483696E-03 -0.17583774E-03 -0.17626247E-03 -0.17610145E-03 -0.17534418E-03
|
|
-0.17397977E-03 -0.17199735E-03 -0.16938647E-03 -0.16613760E-03 -0.16224251E-03
|
|
-0.15769480E-03 -0.15249030E-03 -0.14662752E-03 -0.14010810E-03 -0.13293713E-03
|
|
-0.12512359E-03 -0.11668060E-03 -0.10762576E-03 -0.97981316E-04 -0.87774395E-04
|
|
-0.77037091E-04 -0.65806537E-04 -0.54124908E-04 -0.42039361E-04 -0.29601914E-04
|
|
-0.16869258E-04 -0.39025128E-05 0.92330800E-05 0.22468521E-04 0.35731474E-04
|
|
0.48946733E-04 0.62036742E-04 0.74922156E-04 0.87522434E-04 0.99756474E-04
|
|
0.11154326E-03 0.12280253E-03 0.13345548E-03 0.14342543E-03 0.15263854E-03
|
|
0.16102446E-03 0.16851702E-03 0.17505484E-03 0.18058200E-03 0.18504855E-03
|
|
0.18841109E-03 0.19063326E-03 0.19168614E-03 0.19154867E-03 0.19020794E-03
|
|
0.18765946E-03 0.18390731E-03 0.17896430E-03 0.17285197E-03 0.16560055E-03
|
|
0.15724890E-03 0.14784427E-03 0.13744205E-03 0.12610547E-03 0.11390517E-03
|
|
0.10091876E-03 0.87230266E-04 0.72929549E-04 0.58111675E-04 0.42876216E-04
|
|
0.27326516E-04 0.11568922E-04 -0.42880124E-05 -0.20134359E-04 -0.35859649E-04
|
|
-0.51353727E-04 -0.66507604E-04 -0.81214302E-04 -0.95369693E-04 -0.10887331E-03
|
|
-0.12162915E-03 -0.13354642E-03 -0.14454024E-03 -0.15453234E-03 -0.16345168E-03
|
|
-0.17123500E-03 -0.17782731E-03 -0.18318237E-03 -0.18726300E-03 -0.19004144E-03
|
|
-0.19149951E-03 -0.19162879E-03 -0.19043065E-03 -0.18791631E-03 -0.18410664E-03
|
|
-0.17903211E-03 -0.17273244E-03 -0.16525638E-03 -0.15666122E-03 -0.14701243E-03
|
|
-0.13638308E-03 -0.12485329E-03 -0.11250957E-03 -0.99444172E-04 -0.85754354E-04
|
|
-0.71541605E-04 -0.56910865E-04 -0.41969709E-04 -0.26827511E-04 -0.11594598E-04
|
|
0.36185943E-05 0.18702367E-04 0.33548594E-04 0.48051538E-04 0.62108644E-04
|
|
0.75621306E-04 0.88495595E-04 0.10064295E-03 0.11198081E-03 0.12243321E-03
|
|
0.13193132E-03 0.14041393E-03 0.14782781E-03 0.15412811E-03 0.15927864E-03
|
|
0.16325202E-03 0.16602987E-03 0.16760286E-03 0.16797070E-03 0.16714207E-03
|
|
0.16513445E-03 0.16197394E-03 0.15769496E-03 0.15233991E-03 0.14595878E-03
|
|
0.13860868E-03 0.13035333E-03 0.12126253E-03 0.11141154E-03 0.10088045E-03
|
|
0.89753551E-04 0.78118585E-04 0.66066091E-04 0.53688661E-04 0.41080215E-04
|
|
0.28335267E-04 0.15548201E-04 0.28125510E-05 -0.97796969E-05 -0.22138790E-04
|
|
-0.34177863E-04 -0.45813560E-04 -0.56966628E-04 -0.67562461E-04 -0.77531609E-04
|
|
-0.86810237E-04 -0.95340531E-04 -0.10307106E-03 -0.10995706E-03 -0.11596072E-03
|
|
-0.12105131E-03 -0.12520537E-03 -0.12840673E-03 -0.13064656E-03 -0.13192331E-03
|
|
-0.13224262E-03 -0.13161714E-03 -0.13006636E-03 -0.12761633E-03 -0.12429934E-03
|
|
-0.12015362E-03 -0.11522290E-03 -0.10955603E-03 -0.10320649E-03 -0.96231917E-04
|
|
-0.88693592E-04 -0.80655915E-04 -0.72185858E-04 -0.63352408E-04 -0.54226007E-04
|
|
-0.44877992E-04 -0.35380033E-04 -0.25803584E-04 -0.16219342E-04 -0.66967262E-05
|
|
0.26966280E-05 0.11895347E-04 0.20836773E-04 0.29461386E-04 0.37713194E-04
|
|
0.45540088E-04 0.52894156E-04 0.59731969E-04 0.66014808E-04 0.71708866E-04
|
|
0.76785400E-04 0.81220839E-04 0.84996855E-04 0.88100384E-04 0.90523612E-04
|
|
0.92263916E-04 0.93323769E-04 0.93710604E-04 0.93436644E-04 0.92518700E-04
|
|
0.90977934E-04 0.88839595E-04 0.86132734E-04 0.82889885E-04 0.79146739E-04
|
|
0.74941794E-04 0.70315991E-04 0.65312343E-04 0.59975558E-04 0.54351651E-04
|
|
0.48487568E-04 0.42430800E-04 0.36229010E-04 0.29929667E-04 0.23579690E-04
|
|
0.17225110E-04 0.10910740E-04 0.46798749E-05 -0.14259993E-05 -0.73674652E-05
|
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|
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|
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|
|
-0.58617655E-04 -0.58487881E-04 -0.57982530E-04 -0.57117010E-04 -0.55908760E-04
|
|
-0.54377040E-04 -0.52542723E-04 -0.50428073E-04 -0.48056529E-04 -0.45452480E-04
|
|
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|
|
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|
|
-0.87499767E-05 -0.53188463E-05 -0.19666660E-05 0.12887734E-05 0.44311216E-05
|
|
0.74455211E-05 0.10318645E-04 0.13038718E-04 0.15595528E-04 0.17980418E-04
|
|
0.20186266E-04 0.22207461E-04 0.24039852E-04 0.25680706E-04 0.27128636E-04
|
|
0.28383541E-04 0.29446522E-04 0.30319803E-04 0.31006642E-04 0.31511242E-04
|
|
0.31838653E-04 0.31994681E-04 0.31985792E-04 0.31819013E-04 0.31501846E-04
|
|
0.31042172E-04 0.30448165E-04 0.29728210E-04 0.28890827E-04 0.27944592E-04
|
|
0.26898079E-04 0.25759793E-04 0.24538117E-04 0.23241272E-04 0.21877267E-04
|
|
0.20453873E-04 0.18978598E-04 0.17458661E-04 0.15900986E-04 0.14312194E-04
|
|
0.12698601E-04 0.11066223E-04 0.94207871E-05 0.77677437E-05 0.61122858E-05
|
|
0.44593691E-05 0.28137349E-05 0.11799358E-05 -0.43763888E-06 -0.20347357E-05
|
|
-0.36072113E-05 -0.51510065E-05 -0.66621219E-05 -0.81365960E-05 -0.95704853E-05
|
|
-0.10959848E-04 -0.12300728E-04 -0.13589150E-04 -0.14821110E-04 -0.15992574E-04
|
|
-0.17099483E-04 -0.18137759E-04 -0.19103318E-04 -0.19992085E-04 -0.20800017E-04
|
|
-0.21523125E-04 -0.22157505E-04 -0.22699370E-04 -0.23145087E-04 -0.23491209E-04
|
|
-0.23734525E-04 -0.23872096E-04 -0.23901298E-04 -0.23819872E-04 -0.23625961E-04
|
|
-0.23318159E-04 -0.22895551E-04 -0.22357751E-04 -0.21704946E-04 -0.20937926E-04
|
|
-0.20058115E-04 -0.19067600E-04 -0.17969154E-04 -0.16766248E-04 -0.15463069E-04
|
|
-0.14064520E-04 -0.12576219E-04 -0.11004498E-04 -0.93563782E-05 -0.76395586E-05
|
|
-0.58623819E-05 -0.40338018E-05 -0.21633412E-05 -0.26104360E-06 0.16625807E-05
|
|
0.35966155E-05 0.55298044E-05 0.74506221E-05 0.93473495E-05 0.11208154E-04
|
|
0.13021172E-04 0.14774594E-04 0.16456754E-04 0.18056217E-04 0.19561867E-04
|
|
0.20962999E-04 0.22249406E-04 0.23411462E-04 0.24440209E-04 0.25327434E-04
|
|
0.26065747E-04 0.26648646E-04 0.27070590E-04 0.27327047E-04 0.27414555E-04
|
|
0.27330758E-04 0.27074447E-04 0.26645583E-04 0.26045318E-04 0.25276002E-04
|
|
0.24341184E-04 0.23245605E-04 0.21995172E-04 0.20596937E-04 0.19059052E-04
|
|
0.17390729E-04 0.15602179E-04 0.13704549E-04 0.11709850E-04 0.96308768E-05
|
|
0.74811215E-05 0.52746795E-05 0.30261513E-05 0.75053906E-06 -0.15368615E-05
|
|
-0.38205713E-05 -0.60850416E-05 -0.83147678E-05 -0.10494405E-04 -0.12608882E-04
|
|
-0.14643514E-04 -0.16584115E-04 -0.18417104E-04 -0.20129609E-04 -0.21709565E-04
|
|
-0.23145808E-04 -0.24428160E-04 -0.25547508E-04 -0.26495879E-04 -0.27266496E-04
|
|
-0.27853836E-04 -0.28253676E-04 -0.28463120E-04 -0.28480633E-04 -0.28306046E-04
|
|
-0.27940566E-04 -0.27386763E-04 -0.26648559E-04 -0.25731194E-04 -0.24641191E-04
|
|
-0.23386308E-04 -0.21975479E-04 -0.20418752E-04 -0.18727206E-04 -0.16912877E-04
|
|
-0.14988664E-04 -0.12968231E-04 -0.10865908E-04 -0.86965839E-05 -0.64755921E-05
|
|
-0.42185994E-05 -0.19414883E-05 0.33976098E-06 0.26091890E-05 0.48509745E-05
|
|
0.70495513E-05 0.91897222E-05 0.11256770E-04 0.13236564E-04 0.15115662E-04
|
|
0.16881407E-04 0.18522017E-04 0.20026668E-04 0.21385568E-04 0.22590025E-04
|
|
0.23632504E-04 0.24506679E-04 0.25207469E-04 0.25731069E-04 0.26074974E-04
|
|
0.26237983E-04 0.26220203E-04 0.26023039E-04 0.25649173E-04 0.25102536E-04
|
|
0.24388271E-04 0.23512683E-04 0.22483187E-04 0.21308241E-04 0.19997276E-04
|
|
0.18560623E-04 0.17009420E-04 0.15355533E-04 0.13611454E-04 0.11790208E-04
|
|
0.99052528E-05 0.79703710E-05 0.59995704E-05 0.40069765E-05 0.20067282E-05
|
|
0.12873379E-07 -0.19607330E-05 -0.39005286E-05 -0.57933401E-05 -0.76264755E-05
|
|
-0.93878120E-05 -0.11065878E-04 -0.12649929E-04 -0.14130021E-04 -0.15497067E-04
|
|
-0.16742900E-04 -0.17860318E-04 -0.18843124E-04 -0.19686160E-04 -0.20385329E-04
|
|
-0.20937614E-04 -0.21341083E-04 -0.21594886E-04 -0.21699254E-04 -0.21655472E-04
|
|
-0.21465863E-04 -0.21133750E-04 -0.20663422E-04 -0.20060082E-04 -0.19329802E-04
|
|
-0.18479460E-04 -0.17516683E-04 -0.16449771E-04 -0.15287635E-04 -0.14039716E-04
|
|
-0.12715912E-04 -0.11326494E-04 -0.98820288E-05 -0.83932942E-05 -0.68711997E-05
|
|
-0.53267037E-05 -0.37707333E-05 -0.22141055E-05 -0.66745139E-06 0.85885806E-06
|
|
0.23547817E-05 0.38106750E-05 0.52173516E-05 0.65661415E-05 0.78489430E-05
|
|
0.90582700E-05 0.10187294E-04 0.11229878E-04 0.12180611E-04 0.13034825E-04
|
|
0.13788620E-04 0.14438871E-04 0.14983233E-04 0.15420145E-04 0.15748820E-04
|
|
0.15969236E-04 0.16082117E-04 0.16088910E-04 0.15991759E-04 0.15793475E-04
|
|
0.15497496E-04 0.15107851E-04 0.14629115E-04 0.14066362E-04 0.13425120E-04
|
|
0.12711317E-04 0.11931228E-04 0.11091428E-04 0.10198728E-04 0.92601273E-05
|
|
0.82827583E-05 0.72738304E-05 0.62405784E-05 0.51902113E-05 0.41298618E-05
|
|
0.30665387E-05 0.20070818E-05 0.95811882E-06 -0.73974448E-07 -0.10831107E-05
|
|
-0.20635248E-05 -0.30098033E-05 -0.39169116E-05 -0.47802155E-05 -0.55955015E-05
|
|
-0.63589909E-05 -0.70673518E-05 -0.77177068E-05 -0.83076371E-05 -0.88351830E-05
|
|
-0.92988415E-05 -0.96975595E-05 -0.10030726E-04 -0.10298157E-04 -0.10500087E-04
|
|
atomic pseudo charge-density
|
|
0.60000000E+01 0.59917682E+01 0.59671789E+01 0.59265479E+01 0.58703891E+01
|
|
0.57993990E+01 0.57144341E+01 0.56164855E+01 0.55066511E+01 0.53861066E+01
|
|
0.52560766E+01 0.51178084E+01 0.49725469E+01 0.48215134E+01 0.46658876E+01
|
|
0.45067929E+01 0.43452859E+01 0.41823479E+01 0.40188803E+01 0.38557025E+01
|
|
0.36935506E+01 0.35330798E+01 0.33748662E+01 0.32194109E+01 0.30671444E+01
|
|
0.29184307E+01 0.27735730E+01 0.26328185E+01 0.24963632E+01 0.23643571E+01
|
|
0.22369087E+01 0.21140897E+01 0.19959388E+01 0.18824658E+01 0.17736551E+01
|
|
0.16694691E+01 0.15698510E+01 0.14747279E+01 0.13840130E+01 0.12976078E+01
|
|
0.12154045E+01 0.11372872E+01 0.10631344E+01 0.99281941E+00 0.92621249E+00
|
|
0.86318152E+00 0.80359314E+00 0.74731357E+00 0.69420943E+00 0.64414831E+00
|
|
0.59699943E+00 0.55263403E+00 0.51092581E+00 0.47175127E+00 0.43498999E+00
|
|
0.40052481E+00 0.36824205E+00 0.33803164E+00 0.30978717E+00 0.28340598E+00
|
|
0.25878921E+00 0.23584178E+00 0.21447237E+00 0.19459343E+00 0.17612108E+00
|
|
0.15897509E+00 0.14307879E+00 0.12835897E+00 0.11474584E+00 0.10217290E+00
|
|
0.90576829E-01 0.79897429E-01 0.70077480E-01 0.61062655E-01 0.52801404E-01
|
|
0.45244856E-01 0.38346707E-01 0.32063121E-01 0.26352623E-01 0.21176003E-01
|
|
0.16496215E-01 0.12278281E-01 0.84891981E-02 0.50978488E-02 0.20749113E-02
|
|
-0.60722379E-03 -0.29745365E-02 -0.50514558E-02 -0.68609362E-02 -0.84245308E-02
|
|
-0.97624615E-02 -0.10893686E-01 -0.11835965E-01 -0.12605919E-01 -0.13219093E-01
|
|
-0.13690009E-01 -0.14032225E-01 -0.14258381E-01 -0.14380251E-01 -0.14408793E-01
|
|
-0.14354189E-01 -0.14225891E-01 -0.14032660E-01 -0.13782607E-01 -0.13483228E-01
|
|
-0.13141441E-01 -0.12763619E-01 -0.12355619E-01 -0.11922818E-01 -0.11470137E-01
|
|
-0.11002072E-01 -0.10522716E-01 -0.10035788E-01 -0.95446538E-02 -0.90523501E-02
|
|
-0.85616041E-02 -0.80748546E-02 -0.75942711E-02 -0.71217720E-02 -0.66590413E-02
|
|
-0.62075455E-02 -0.57685489E-02 -0.53431281E-02 -0.49321863E-02 -0.45364661E-02
|
|
-0.41565619E-02 -0.37929322E-02 -0.34459103E-02 -0.31157151E-02 -0.28024609E-02
|
|
-0.25061667E-02 -0.22267656E-02 -0.19641128E-02 -0.17179932E-02 -0.14881294E-02
|
|
-0.12741886E-02 -0.10757887E-02 -0.89250485E-03 -0.72387532E-03 -0.56940654E-03
|
|
-0.42857840E-03 -0.30084889E-03 -0.18565853E-03 -0.82434403E-04 0.94060410E-05
|
|
0.90451459E-04 0.16129340E-03 0.22252333E-03 0.27472986E-03 0.31849633E-03
|
|
0.35439845E-03 0.38300229E-03 0.40486239E-03 0.42052016E-03 0.43050232E-03
|
|
0.43531967E-03 0.43546592E-03 0.43141669E-03 0.42362876E-03 0.41253931E-03
|
|
0.39856538E-03 0.38210349E-03 0.36352929E-03 0.34319738E-03 0.32144120E-03
|
|
0.29857309E-03 0.27488433E-03 0.25064534E-03 0.22610595E-03 0.20149575E-03
|
|
0.17702443E-03 0.15288229E-03 0.12924076E-03 0.10625289E-03 0.84054059E-04
|
|
0.62762532E-04 0.42480185E-04 0.23293202E-04 0.52728021E-05 -0.11524002E-04
|
|
-0.27053639E-04 -0.41285201E-04 -0.54199652E-04 -0.65789040E-04 -0.76055702E-04
|
|
-0.85011475E-04 -0.92676915E-04 -0.99080515E-04 -0.10425795E-03 -0.10825132E-03
|
|
-0.11110843E-03 -0.11288204E-03 -0.11362924E-03 -0.11341070E-03 -0.11229008E-03
|
|
-0.11033340E-03 -0.10760841E-03 -0.10418409E-03 -0.10013005E-03 -0.95516070E-04
|
|
-0.90411621E-04 -0.84885399E-04 -0.79004937E-04 -0.72836218E-04 -0.66443335E-04
|
|
-0.59888170E-04 -0.53230119E-04 -0.46525841E-04 -0.39829033E-04 -0.33190251E-04
|
|
-0.26656743E-04 -0.20272327E-04 -0.14077285E-04 -0.81082927E-05 -0.23983694E-05
|
|
0.30231414E-05 0.81305715E-05 0.12901903E-04 0.17318722E-04 0.21366153E-04
|
|
0.25032773E-04 0.28310509E-04 0.31194521E-04 0.33683069E-04 0.35777365E-04
|
|
0.37481420E-04 0.38801874E-04 0.39747818E-04 0.40330616E-04 0.40563712E-04
|
|
0.40462441E-04 0.40043826E-04 0.39326386E-04 0.38329936E-04 0.37075385E-04
|
|
0.35584547E-04 0.33879942E-04 0.31984611E-04 0.29921930E-04 0.27715431E-04
|
|
0.25388635E-04 0.22964882E-04 0.20467181E-04 0.17918062E-04 0.15339436E-04
|
|
0.12752471E-04 0.10177473E-04 0.76337807E-05 0.51396687E-05 0.27122644E-05
|
|
0.36747347E-06 -0.18800818E-05 -0.40171137E-05 -0.60317091E-05 -0.79133585E-05
|
|
-0.96529743E-05 -0.11242899E-04 -0.12676904E-04 -0.13950175E-04 -0.15059296E-04
|
|
-0.16002212E-04 -0.16778201E-04 -0.17387819E-04 -0.17832851E-04 -0.18116253E-04
|
|
-0.18242084E-04 -0.18215437E-04 -0.18042361E-04 -0.17729785E-04 -0.17285434E-04
|
|
-0.16717743E-04 -0.16035772E-04 -0.15249113E-04 -0.14367807E-04 -0.13402247E-04
|
|
-0.12363097E-04 -0.11261200E-04 -0.10107490E-04 -0.89129138E-05 -0.76883457E-05
|
|
-0.64445112E-05 -0.51919123E-05 -0.39407577E-05 -0.27008965E-05 -0.14817574E-05
|
|
-0.29229234E-06 0.85907434E-06 0.19644914E-05 0.30167207E-05 0.40091716E-05
|
|
0.49359292E-05 0.57917773E-05 0.65722154E-05 0.72734700E-05 0.78924998E-05
|
|
0.84269965E-05 0.88753790E-05 0.92367833E-05 0.95110471E-05 0.96986898E-05
|
|
0.98008880E-05 0.98194471E-05 0.97567688E-05 0.96158151E-05 0.94000700E-05
|
|
0.91134970E-05 0.87604960E-05 0.83458562E-05 0.78747095E-05 0.73524808E-05
|
|
0.67848391E-05 0.61776466E-05 0.55369090E-05 0.48687256E-05 0.41792397E-05
|
|
0.34745906E-05 0.27608668E-05 0.20440603E-05 0.13300234E-05 0.62442752E-06
|
|
-0.67275543E-07 -0.73988984E-06 -0.13885085E-05 -0.20085437E-05 -0.25957544E-05
|
|
-0.31462690E-05 -0.36566068E-05 -0.41236942E-05 -0.45448781E-05 -0.49179360E-05
|
|
-0.52410825E-05 -0.55129715E-05 -0.57326965E-05 -0.58997860E-05 -0.60141970E-05
|
|
-0.60763044E-05 -0.60868884E-05 -0.60471179E-05 -0.59585327E-05 -0.58230223E-05
|
|
-0.56428029E-05 -0.54203924E-05 -0.51585835E-05 -0.48604160E-05 -0.45291465E-05
|
|
-0.41682189E-05 -0.37812323E-05 -0.33719099E-05 -0.29440671E-05 -0.25015791E-05
|
|
-0.20483498E-05 -0.15882802E-05 -0.11252383E-05 -0.66302927E-06 -0.20536724E-06
|
|
0.24415185E-06 0.68207580E-06 0.11051201E-05 0.15101899E-05 0.18944005E-05
|
|
0.22550950E-05 0.25898606E-05 0.28965421E-05 0.31732536E-05 0.34183875E-05
|
|
0.36306211E-05 0.38089213E-05 0.39525465E-05 0.40610464E-05 0.41342599E-05
|
|
0.41723095E-05 0.41755957E-05 0.41447873E-05 0.40808110E-05 0.39848390E-05
|
|
0.38582747E-05 0.37027372E-05 0.35200439E-05 0.33121927E-05 0.30813423E-05
|
|
0.28297923E-05 0.25599623E-05 0.22743704E-05 0.19756113E-05 0.16663349E-05
|
|
0.13492238E-05 0.10269718E-05 0.70226248E-06 0.37774812E-06 0.56029463E-07
|
|
-0.26036379E-06 -0.56899162E-06 -0.86752121E-06 -0.11537433E-05 -0.14255874E-05
|
|
-0.16811355E-05 -0.19186341E-05 -0.21365054E-05 -0.23333563E-05 -0.25079860E-05
|
|
-0.26593919E-05 -0.27867742E-05 -0.28895379E-05 -0.29672944E-05 -0.30198606E-05
|
|
-0.30472565E-05 -0.30497017E-05 -0.30276098E-05 -0.29815818E-05 -0.29123982E-05
|
|
-0.28210093E-05 -0.27085250E-05 -0.25762031E-05 -0.24254369E-05 -0.22577417E-05
|
|
-0.20747408E-05 -0.18781508E-05 -0.16697664E-05 -0.14514451E-05 -0.12250912E-05
|
|
-0.99264006E-06 -0.75604259E-06 -0.51724921E-06 -0.27819473E-06 -0.40783321E-07
|
|
0.19312597E-06 0.42173309E-06 0.64331014E-06 0.85621377E-06 0.10588967E-05
|
|
0.12499182E-05 0.14279538E-05 0.15918037E-05 0.17403999E-05 0.18728127E-05
|
|
0.19882556E-05 0.20860890E-05 0.21658229E-05 0.22271184E-05 0.22697873E-05
|
|
0.22937918E-05 0.22992419E-05 0.22863920E-05 0.22556368E-05 0.22075058E-05
|
|
0.21426567E-05 0.20618685E-05 0.19660329E-05 0.18561461E-05 0.17332984E-05
|
|
0.15986651E-05 0.14534948E-05 0.12990994E-05 0.11368420E-05 0.96812573E-06
|
|
0.79438207E-06 0.61705901E-06 0.43760951E-06 0.25747998E-06 0.78099021E-07
|
|
-0.99133487E-07 -0.27285691E-06 -0.44175991E-06 -0.60458994E-06 -0.76016212E-06
|
|
-0.90736744E-06 -0.10451803E-05 -0.11726650E-05 -0.12889819E-05 -0.13933925E-05
|
|
-0.14852631E-05 -0.15640688E-05 -0.16293953E-05 -0.16809406E-05 -0.17185156E-05
|
|
-0.17420437E-05 -0.17515598E-05 -0.17472077E-05 -0.17292380E-05 -0.16980037E-05
|
|
-0.16539563E-05 -0.15976406E-05 -0.15296886E-05 -0.14508136E-05 -0.13618031E-05
|
|
-0.12635116E-05 -0.11568524E-05 -0.10427903E-05 -0.92233235E-06 -0.79652000E-06
|
|
-0.66642000E-06 -0.53311582E-06 -0.39769884E-06 -0.26125973E-06 -0.12487991E-06
|
|
0.10376743E-07 0.14347194E-06 0.27340070E-06 0.39919865E-06 0.51994892E-06
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0.63478855E-06 0.74291440E-06 0.84358840E-06 0.93614237E-06 0.10199820E-05
|
|
0.10945905E-05 0.11595312E-05 0.12144497E-05 0.12590755E-05 0.12932226E-05
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|
0.13167896E-05 0.13297593E-05 0.13321972E-05 0.13242500E-05 0.13061429E-05
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0.12781768E-05 0.12407243E-05 0.11942263E-05 0.11391870E-05 0.10761690E-05
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0.10057881E-05 0.92870765E-06 0.84563242E-06 0.75730267E-06 0.66448769E-06
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0.71836148E-06 0.73411971E-06 0.74397192E-06 0.74794171E-06 0.74609775E-06
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0.40150482E-06 0.34903361E-06 0.29478096E-06 0.23919514E-06 0.18272698E-06
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0.24491580E-06 0.27286083E-06 0.29820574E-06 0.32080368E-06 0.34053168E-06
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0.35729110E-06 0.37100800E-06 0.38163324E-06 0.38914236E-06 0.39353538E-06
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0.39483629E-06 0.39309245E-06 0.38837379E-06 0.38077183E-06 0.37039859E-06
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0.35738535E-06 0.34188124E-06 0.32405181E-06 0.30407740E-06 0.28215149E-06
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0.25847896E-06 0.23327429E-06 0.20675973E-06 0.17916342E-06 0.15071756E-06
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0.12165650E-06 0.92214908E-07 0.62625940E-07 0.33119493E-07 0.39204731E-08
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0.91941915E-07 0.10806073E-06 0.12302817E-06 0.13675185E-06 0.14915077E-06
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0.16015574E-06 0.16970969E-06 0.17776785E-06 0.18429788E-06 0.18927986E-06
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0.19270618E-06 0.19458142E-06 0.19492200E-06 0.19375587E-06 0.19112205E-06
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0.18707012E-06 0.18165960E-06 0.17495934E-06 0.16704677E-06 0.15800716E-06
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0.14793277E-06 0.13692204E-06 0.12507866E-06 0.11251074E-06 0.99329810E-07
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0.85649925E-07 0.71586741E-07 0.57256578E-07 0.42775511E-07 0.28258476E-07
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0.13818407E-07 -0.43459828E-09 -0.14394075E-07 -0.27957942E-07 -0.41029203E-07
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0.68726248E-07 0.74341555E-07 0.79258225E-07 0.83451356E-07 0.86902179E-07
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0.89598085E-07 0.91532608E-07 0.92705360E-07 0.93121921E-07 0.92793682E-07
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0.91737646E-07 0.89976198E-07 0.87536821E-07 0.84451795E-07 0.80757852E-07
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0.76495811E-07 0.71710181E-07 0.66448747E-07 0.60762140E-07 0.54703386E-07
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0.48327453E-07 0.41690783E-07 0.34850826E-07 0.27865575E-07 0.20793100E-07
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0.13691096E-07 0.66164403E-08 -0.37524241E-09 -0.72299873E-08 -0.13895884E-07
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-0.20323445E-07 -0.26465952E-07 -0.32279767E-07 -0.37724629E-07 -0.42763898E-07
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0.15791183E-07 0.20311009E-07 0.24592136E-07 0.28603594E-07 0.32317032E-07
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0.35706899E-07 0.38750609E-07 0.41428675E-07 0.43724816E-07 0.45626042E-07
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0.47122707E-07 0.48208541E-07 0.48880650E-07 0.49139492E-07 0.48988828E-07
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0.48435644E-07 0.47490054E-07 0.46165180E-07 0.44477003E-07 0.42444198E-07
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0.40087958E-07 0.37431785E-07 0.34501279E-07 0.31323903E-07 0.27928750E-07
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0.24346285E-07 0.20608088E-07 0.16746593E-07 0.12794818E-07 0.87860946E-08
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0.47538064E-08 0.73111856E-09 -0.32492800E-08 -0.71554299E-08 -0.10956346E-07
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-0.31608726E-07 -0.29328124E-07 -0.26824177E-07 -0.24119244E-07 -0.21237099E-07
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-0.18202723E-07 -0.15042096E-07 -0.11781986E-07 -0.84497255E-08 -0.50729945E-08
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-0.16795946E-08 0.17027704E-08 0.50467127E-08 0.83253752E-08 0.11512639E-07
|
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0.14583326E-07 0.17513386E-07 0.20280082E-07 0.22862158E-07 0.25239997E-07
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0.27395758E-07 0.29313512E-07 0.30979344E-07 0.32381456E-07 0.33510238E-07
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0.34358333E-07 0.34920673E-07 0.35194510E-07 0.35179413E-07 0.34877262E-07
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0.34292212E-07 0.33430649E-07 0.32301121E-07 0.30914256E-07 0.29282668E-07
|
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0.27420840E-07 0.25345002E-07 0.23072988E-07 0.20624087E-07 0.18018882E-07
|
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0.15279080E-07 0.12427334E-07 0.94870581E-08 0.64822396E-08 0.34372466E-08
|
|
0.37663374E-09 -0.26750515E-08 -0.56934624E-08 -0.86546427E-08 -0.11535213E-07
|
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-0.14312552E-07 -0.16964967E-07 -0.19471864E-07 -0.21813901E-07 -0.23973131E-07
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-0.25933139E-07 -0.27679161E-07 -0.29198193E-07 -0.30479082E-07 -0.31512603E-07
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-0.32291527E-07 -0.32810662E-07 -0.33066886E-07 -0.33059162E-07 -0.32788534E-07
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-0.32258113E-07 -0.31473037E-07 -0.30440428E-07 -0.29169320E-07 -0.27670585E-07
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-0.25956840E-07 -0.24042335E-07 -0.21942839E-07 -0.19675510E-07 -0.17258754E-07
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-0.14712073E-07 -0.12055914E-07 -0.93115015E-08 -0.65006691E-08 -0.36456874E-08
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-0.76908862E-09 0.21065105E-08 0.49585847E-08 0.77648759E-08 0.10503564E-07
|
|
0.13153438E-07 0.15694053E-07 0.18105893E-07 0.20370512E-07 0.22470679E-07
|
|
24.7554104503839 T
|
|
Non local Part
|
|
0 2 0.821728989630451
|
|
1.10994576930932 -0.486260596294223 -0.486260596294223
|
|
-0.529103145598907
|
|
Reciprocal Space Part
|
|
0.20381285E+02 0.20292390E+02 0.20026474E+02 0.19585838E+02 0.18974302E+02
|
|
0.18197184E+02 0.17261265E+02 0.16174748E+02 0.14947205E+02 0.13589511E+02
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|
0.12113770E+02 0.10533225E+02 0.88621536E+01 0.71157564E+01 0.53100261E+01
|
|
0.34616068E+01 0.15876389E+01 -0.29440640E+00 -0.21669041E+01 -0.40122611E+01
|
|
-0.58131086E+01 -0.75524998E+01 -0.92141095E+01 -0.10782433E+02 -0.12242979E+02
|
|
-0.13582462E+02 -0.14788974E+02 -0.15852149E+02 -0.16763309E+02 -0.17515591E+02
|
|
-0.18104044E+02 -0.18525706E+02 -0.18779652E+02 -0.18867009E+02 -0.18790942E+02
|
|
-0.18556608E+02 -0.18171078E+02 -0.17643226E+02 -0.16983594E+02 -0.16204220E+02
|
|
-0.15318454E+02 -0.14340736E+02 -0.13286373E+02 -0.12171288E+02 -0.11011770E+02
|
|
-0.98242107E+01 -0.86248488E+01 -0.74295160E+01 -0.62533928E+01 -0.51107805E+01
|
|
-0.40148916E+01 -0.29776633E+01 -0.20095979E+01 -0.11196320E+01 -0.31503793E+00
|
|
0.39864201E+00 0.10176272E+01 0.15398963E+01 0.19651516E+01 0.22947515E+01
|
|
0.25316127E+01 0.26800860E+01 0.27458073E+01 0.27355296E+01 0.26569378E+01
|
|
0.25184528E+01 0.23290282E+01 0.20979441E+01 0.18346040E+01 0.15483372E+01
|
|
0.12482123E+01 0.94286456E+00 0.64034147E+00 0.34796826E+00 0.72236220E-01
|
|
-0.18128482E+00 -0.40800876E+00 -0.60436998E+00 -0.76783477E+00 -0.89688847E+00
|
|
-0.99099957E+00 -0.10505629E+01 -0.10768241E+01 -0.10717884E+01 -0.10381164E+01
|
|
-0.97901031E+00 -0.89809393E+00 -0.79928944E+00 -0.68669472E+00 -0.56446391E+00
|
|
-0.43669421E+00 -0.30732149E+00 -0.18002693E+00 -0.58156347E-01 0.55346119E-01
|
|
0.15798932E+00 0.24777078E+00 0.32319670E+00 0.38328680E+00 0.42756467E+00
|
|
Real Space Part
|
|
-0.32887890E+03 -0.32860422E+03 -0.32778103E+03 -0.32641186E+03 -0.32450097E+03
|
|
-0.32205424E+03 -0.31907921E+03 -0.31558499E+03 -0.31158226E+03 -0.30708318E+03
|
|
-0.30210134E+03 -0.29665171E+03 -0.29075055E+03 -0.28441534E+03 -0.27766469E+03
|
|
-0.27051830E+03 -0.26299682E+03 -0.25512178E+03 -0.24691556E+03 -0.23840121E+03
|
|
-0.22960243E+03 -0.22054350E+03 -0.21124912E+03 -0.20174443E+03 -0.19205486E+03
|
|
-0.18220610E+03 -0.17222400E+03 -0.16213457E+03 -0.15196382E+03 -0.14173780E+03
|
|
-0.13148250E+03 -0.12122382E+03 -0.11098750E+03 -0.10079911E+03 -0.90684014E+02
|
|
-0.80667306E+02 -0.70773801E+02 -0.61027997E+02 -0.51454046E+02 -0.42075723E+02
|
|
-0.32916394E+02 -0.23998991E+02 -0.15345971E+02 -0.69792858E+01 0.10796561E+01
|
|
0.88100341E+01 0.16191660E+02 0.23205028E+02 0.29831371E+02 0.36052721E+02
|
|
0.41851978E+02 0.47212976E+02 0.52120567E+02 0.56560699E+02 0.60520506E+02
|
|
0.63988398E+02 0.66954158E+02 0.69409038E+02 0.71345860E+02 0.72759112E+02
|
|
0.73645048E+02 0.74001782E+02 0.73829375E+02 0.73129917E+02 0.71907603E+02
|
|
0.70168789E+02 0.67922040E+02 0.65178166E+02 0.61950230E+02 0.58253544E+02
|
|
0.54105643E+02 0.49526233E+02 0.44537121E+02 0.39162102E+02 0.33426781E+02
|
|
0.27358106E+02 0.20988078E+02 0.14403808E+02 0.78135515E+01 0.54828021E+01
|
|
0.30319876E+01 0.73903934E+00 -0.13781338E+01 -0.32966046E+01 -0.49906577E+01
|
|
-0.64364895E+01 -0.76126001E+01 -0.84998240E+01 -0.90814839E+01 -0.93434176E+01
|
|
-0.92740757E+01 -0.88646055E+01 -0.81086220E+01 -0.70024146E+01 -0.55488382E+01
|
|
-0.37308263E+01 -0.15372463E+01 0.15876904E+00 -0.23537974E-01 0.00000000E+00
|
|
Reciprocal Space Part
|
|
0.13438082E+02 0.13371799E+02 0.13173527E+02 0.12844992E+02 0.12389061E+02
|
|
0.11809723E+02 0.11112073E+02 0.10302273E+02 0.93875223E+01 0.83760049E+01
|
|
0.72768379E+01 0.61000053E+01 0.48562832E+01 0.35571548E+01 0.22147146E+01
|
|
0.84156251E+00 -0.54931223E+00 -0.19446569E+01 -0.33310895E+01 -0.46952405E+01
|
|
-0.60239006E+01 -0.73041728E+01 -0.85236267E+01 -0.96704521E+01 -0.10733611E+02
|
|
-0.11702984E+02 -0.12569510E+02 -0.13325309E+02 -0.13963805E+02 -0.14479818E+02
|
|
-0.14869647E+02 -0.15131130E+02 -0.15263684E+02 -0.15268316E+02 -0.15147617E+02
|
|
-0.14905722E+02 -0.14548255E+02 -0.14082243E+02 -0.13516007E+02 -0.12859031E+02
|
|
-0.12121816E+02 -0.11315711E+02 -0.10452729E+02 -0.95453610E+01 -0.86063686E+01
|
|
-0.76485856E+01 -0.66847120E+01 -0.57271153E+01 -0.47876388E+01 -0.38774215E+01
|
|
-0.30067335E+01 -0.21848295E+01 -0.14198232E+01 -0.71858500E+00 -0.86665233E-01
|
|
0.47175692E+00 0.95389708E+00 0.13583625E+01 0.16851226E+01 0.19354534E+01
|
|
0.21118597E+01 0.22179742E+01 0.22584388E+01 0.22387694E+01 0.21652085E+01
|
|
0.20445684E+01 0.18840693E+01 0.16911747E+01 0.14734297E+01 0.12383042E+01
|
|
0.99304450E+00 0.74453637E+00 0.49918298E+00 0.26279861E+00 0.40520759E-01
|
|
-0.16325832E+00 -0.34493986E+00 -0.50174643E+00 -0.63172949E+00 -0.73375760E+00
|
|
-0.80748615E+00 -0.85331054E+00 -0.87230447E+00 -0.86614562E+00 -0.83703131E+00
|
|
-0.78758645E+00 -0.72076673E+00 -0.63975949E+00 -0.54788503E+00 -0.44850080E+00
|
|
-0.34491069E+00 -0.24028156E+00 -0.13756876E+00 -0.39451932E-01 0.51717551E-01
|
|
0.13395703E+00 0.20568037E+00 0.26571322E+00 0.31329598E+00 0.34807519E+00
|
|
Real Space Part
|
|
-0.26440140E+03 -0.26419157E+03 -0.26356268E+03 -0.26251653E+03 -0.26105610E+03
|
|
-0.25918557E+03 -0.25691026E+03 -0.25423661E+03 -0.25117220E+03 -0.24772565E+03
|
|
-0.24390660E+03 -0.23972571E+03 -0.23519457E+03 -0.23032565E+03 -0.22513229E+03
|
|
-0.21962860E+03 -0.21382944E+03 -0.20775035E+03 -0.20140750E+03 -0.19481764E+03
|
|
-0.18799804E+03 -0.18096643E+03 -0.17374096E+03 -0.16634014E+03 -0.15878281E+03
|
|
-0.15108808E+03 -0.14327527E+03 -0.13536391E+03 -0.12737366E+03 -0.11932429E+03
|
|
-0.11123565E+03 -0.10312763E+03 -0.95020131E+02 -0.86933045E+02 -0.78886210E+02
|
|
-0.70899396E+02 -0.62992277E+02 -0.55184404E+02 -0.47495180E+02 -0.39943835E+02
|
|
-0.32549398E+02 -0.25330667E+02 -0.18306177E+02 -0.11494171E+02 -0.49125584E+01
|
|
0.14211241E+01 0.74897543E+01 0.13276675E+02 0.18765745E+02 0.23941399E+02
|
|
0.28788707E+02 0.33293442E+02 0.37442151E+02 0.41222235E+02 0.44622021E+02
|
|
0.47630853E+02 0.50239175E+02 0.52438618E+02 0.54222093E+02 0.55583874E+02
|
|
0.56519692E+02 0.57026816E+02 0.57104132E+02 0.56752220E+02 0.55973417E+02
|
|
0.54771872E+02 0.53153594E+02 0.51126479E+02 0.48700329E+02 0.45886846E+02
|
|
0.42699620E+02 0.39154083E+02 0.35267457E+02 0.31058667E+02 0.26548187E+02
|
|
0.21757674E+02 0.16712921E+02 0.11483820E+02 0.62370447E+01 0.43817603E+01
|
|
0.24259588E+01 0.59199765E+00 -0.11051557E+01 -0.26464613E+01 -0.40106010E+01
|
|
-0.51777428E+01 -0.61298692E+01 -0.68508148E+01 -0.73264031E+01 -0.75444804E+01
|
|
-0.74950057E+01 -0.71701288E+01 -0.65640147E+01 -0.56730193E+01 -0.44988594E+01
|
|
-0.30270969E+01 -0.12481544E+01 0.12893219E+00 -0.19114573E-01 0.00000000E+00
|
|
Non local Part
|
|
1 2 0.821728989630451
|
|
6.12884221516646 -10.2499971659541 -10.2499971659541
|
|
16.6355590099336
|
|
Reciprocal Space Part
|
|
0.00000000E+00 0.77436640E+00 0.15346617E+01 0.22670851E+01 0.29583701E+01
|
|
0.35960384E+01 0.41686362E+01 0.46659502E+01 0.50791971E+01 0.54011839E+01
|
|
0.56264349E+01 0.57512844E+01 0.57739311E+01 0.56944559E+01 0.55148009E+01
|
|
0.52387121E+01 0.48716457E+01 0.44206422E+01 0.38941691E+01 0.33019384E+01
|
|
0.26547007E+01 0.19640223E+01 0.12420490E+01 0.50126270E+00 -0.24576442E+00
|
|
-0.98661314E+00 -0.17092523E+01 -0.24022608E+01 -0.30550335E+01 -0.36579643E+01
|
|
-0.42026060E+01 -0.46818017E+01 -0.50897875E+01 -0.54222628E+01 -0.56764298E+01
|
|
-0.58510005E+01 -0.59461725E+01 -0.59635752E+01 -0.59061879E+01 -0.57782322E+01
|
|
-0.55850430E+01 -0.53329202E+01 -0.50289651E+01 -0.46809069E+01 -0.42969214E+01
|
|
-0.38854477E+01 -0.34550068E+01 -0.30140249E+01 -0.25706666E+01 -0.21326809E+01
|
|
-0.17072622E+01 -0.13009300E+01 -0.91942838E+00 -0.56764716E+00 -0.24956582E+00
|
|
0.31780148E-01 0.27430995E+00 0.47688647E+00 0.63928453E+00 0.76214012E+00
|
|
0.84688279E+00 0.89565341E+00 0.91121006E+00 0.89682480E+00 0.85617430E+00
|
|
0.79322715E+00 0.71213089E+00 0.61710144E+00 0.51231747E+00 0.40182219E+00
|
|
0.28943449E+00 0.17867113E+00 0.72681469E-01 -0.25804441E-01 -0.11451380E+00
|
|
-0.19165476E+00 -0.25592621E+00 -0.30651405E+00 -0.34307498E+00 -0.36570880E+00
|
|
-0.37492076E+00 -0.37157550E+00 -0.35684428E+00 -0.33214742E+00 -0.29909376E+00
|
|
-0.25941894E+00 -0.21492443E+00 -0.16741874E+00 -0.11866261E+00 -0.70319230E-01
|
|
-0.23910784E-01 0.19217922E-01 0.57928068E-01 0.91307335E-01 0.11868221E+00
|
|
0.13962223E+00 0.15393648E+00 0.16166301E+00 0.16305184E+00 0.15854243E+00
|
|
Real Space Part
|
|
0.00000000E+00 -0.26861587E+01 -0.53613903E+01 -0.80148402E+01 -0.10635798E+02
|
|
-0.13213766E+02 -0.15738531E+02 -0.18200219E+02 -0.20589364E+02 -0.22896957E+02
|
|
-0.25114496E+02 -0.27234029E+02 -0.29248190E+02 -0.31150230E+02 -0.32934040E+02
|
|
-0.34594167E+02 -0.36125822E+02 -0.37524886E+02 -0.38787907E+02 -0.39912086E+02
|
|
-0.40895272E+02 -0.41735933E+02 -0.42433142E+02 -0.42986543E+02 -0.43396327E+02
|
|
-0.43663199E+02 -0.43788343E+02 -0.43773394E+02 -0.43620401E+02 -0.43331793E+02
|
|
-0.42910354E+02 -0.42359189E+02 -0.41681699E+02 -0.40881559E+02 -0.39962695E+02
|
|
-0.38929269E+02 -0.37785663E+02 -0.36536476E+02 -0.35186510E+02 -0.33740773E+02
|
|
-0.32204481E+02 -0.30583059E+02 -0.28882149E+02 -0.27107621E+02 -0.25265584E+02
|
|
-0.23362394E+02 -0.21404672E+02 -0.19399314E+02 -0.17353500E+02 -0.15274705E+02
|
|
-0.13170703E+02 -0.11049575E+02 -0.89196991E+01 -0.67897505E+01 -0.46686839E+01
|
|
-0.25657160E+01 -0.49029773E+00 0.15479207E+01 0.35391324E+01 0.54734250E+01
|
|
0.73408410E+01 0.91314457E+01 0.10835404E+02 0.12443065E+02 0.13945052E+02
|
|
0.15332364E+02 0.16596475E+02 0.17729443E+02 0.18724020E+02 0.19573765E+02
|
|
0.20273153E+02 0.20817682E+02 0.21203983E+02 0.21429912E+02 0.21494641E+02
|
|
0.21398744E+02 0.21144259E+02 0.20734743E+02 0.20175319E+02 0.19472688E+02
|
|
0.18635147E+02 0.17672569E+02 0.16596377E+02 0.15419495E+02 0.14156276E+02
|
|
0.12822427E+02 0.11434894E+02 0.10011759E+02 0.85720928E+01 0.71358233E+01
|
|
0.57235723E+01 0.43564978E+01 0.30560718E+01 0.18439250E+01 0.74359368E+00
|
|
-0.23216957E+00 -0.10693025E+01 -0.13318153E+01 -0.15899388E+00 0.00000000E+00
|
|
Reciprocal Space Part
|
|
0.00000000E+00 0.43664812E+00 0.86378376E+00 0.12720859E+01 0.16526124E+01
|
|
0.19969794E+01 0.22975284E+01 0.25474788E+01 0.27410606E+01 0.28736271E+01
|
|
0.29417424E+01 0.29432447E+01 0.28772824E+01 0.27443226E+01 0.25461335E+01
|
|
0.22857388E+01 0.19673476E+01 0.15962604E+01 0.11787531E+01 0.72194300E+00
|
|
0.23363879E+00 -0.27782202E+00 -0.80374401E+00 -0.13352497E+01 -0.18634569E+01
|
|
-0.23796523E+01 -0.28754602E+01 -0.33429999E+01 -0.37750310E+01 -0.41650818E+01
|
|
-0.45075604E+01 -0.47978443E+01 -0.50323488E+01 -0.52085717E+01 -0.53251155E+01
|
|
-0.53816851E+01 -0.53790642E+01 -0.53190682E+01 -0.52044788E+01 -0.50389588E+01
|
|
-0.48269525E+01 -0.45735716E+01 -0.42844719E+01 -0.39657215E+01 -0.36236657E+01
|
|
-0.32647906E+01 -0.28955881E+01 -0.25224260E+01 -0.21514264E+01 -0.17883528E+01
|
|
-0.14385104E+01 -0.11066600E+01 -0.79694723E+00 -0.51284824E+00 -0.25713256E+00
|
|
-0.31842906E-01 0.16170806E+00 0.32292457E+00 0.45189934E+00 0.54937117E+00
|
|
0.61667011E+00 0.65565217E+00 0.66862536E+00 0.65826944E+00 0.62755146E+00
|
|
0.57963926E+00 0.51781530E+00 0.44539266E+00 0.36563528E+00 0.28168415E+00
|
|
0.19649092E+00 0.11276023E+00 0.32901692E-01 -0.41007738E-01 -0.10725069E+00
|
|
-0.16448544E+00 -0.21175134E+00 -0.24846406E+00 -0.27440135E+00 -0.28968024E+00
|
|
-0.29472676E+00 -0.29023943E+00 -0.27714787E+00 -0.25656791E+00 -0.22975469E+00
|
|
-0.19805500E+00 -0.16286045E+00 -0.12556247E+00 -0.87510542E-01 -0.49974388E-01
|
|
-0.14111160E-01 0.19061861E-01 0.48688544E-01 0.74088950E-01 0.94768046E-01
|
|
0.11041825E+00 0.12091607E+00 0.12631334E+00 0.12682358E+00 0.12280423E+00
|
|
Real Space Part
|
|
0.00000000E+00 -0.26775561E+01 -0.53440412E+01 -0.79884613E+01 -0.10599975E+02
|
|
-0.13167969E+02 -0.15682128E+02 -0.18132501E+02 -0.20509569E+02 -0.22804299E+02
|
|
-0.25008198E+02 -0.27113359E+02 -0.29112498E+02 -0.30998992E+02 -0.32766898E+02
|
|
-0.34410973E+02 -0.35926688E+02 -0.37310225E+02 -0.38558482E+02 -0.39669056E+02
|
|
-0.40640234E+02 -0.41470967E+02 -0.42160851E+02 -0.42710088E+02 -0.43119463E+02
|
|
-0.43390303E+02 -0.43524437E+02 -0.43524164E+02 -0.43392208E+02 -0.43131679E+02
|
|
-0.42746038E+02 -0.42239057E+02 -0.41614783E+02 -0.40877511E+02 -0.40031746E+02
|
|
-0.39082185E+02 -0.38033686E+02 -0.36891257E+02 -0.35660033E+02 -0.34345270E+02
|
|
-0.32952332E+02 -0.31486691E+02 -0.29953921E+02 -0.28359703E+02 -0.26709829E+02
|
|
-0.25010203E+02 -0.23266857E+02 -0.21485949E+02 -0.19673781E+02 -0.17836800E+02
|
|
-0.15981609E+02 -0.14114970E+02 -0.12243806E+02 -0.10375202E+02 -0.85163983E+01
|
|
-0.66747816E+01 -0.48578706E+01 -0.30732953E+01 -0.13287703E+01 0.36793768E+00
|
|
0.20090494E+01 0.35868195E+01 0.50935893E+01 0.65218462E+01 0.78642888E+01
|
|
0.91138978E+01 0.10264012E+02 0.11308408E+02 0.12241381E+02 0.13057833E+02
|
|
0.13753354E+02 0.14324307E+02 0.14767913E+02 0.15082323E+02 0.15266695E+02
|
|
0.15321260E+02 0.15247374E+02 0.15047570E+02 0.14725596E+02 0.14286432E+02
|
|
0.13736307E+02 0.13082696E+02 0.12334297E+02 0.11501009E+02 0.10593875E+02
|
|
0.96250310E+01 0.86076242E+01 0.75557342E+01 0.64842647E+01 0.54088423E+01
|
|
0.43456935E+01 0.33115225E+01 0.23233386E+01 0.13983350E+01 0.55525537E+00
|
|
-0.19553803E+00 -0.84260286E+00 -0.10442207E+01 -0.12463972E+00 0.00000000E+00
|
|
PAW radial sets
|
|
377 0.721520152002726
|
|
(5E20.12)
|
|
augmentation charges (non sperical)
|
|
-0.157752210133E+00 0.204307985990E+00 0.447401445179E-01 -0.525030860708E-01 0.204307985990E+00
|
|
-0.264895400929E+00 -0.572873051840E-01 0.674773332044E-01 0.447401445179E-01 -0.572873051840E-01
|
|
0.206642371551E+00 -0.289235099519E+00 -0.525030860708E-01 0.674773332044E-01 -0.289235099519E+00
|
|
0.406654885716E+00
|
|
uccopancies in atom
|
|
0.200000000006E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.133333333302E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00
|
|
grid
|
|
0.292861757568E-04 0.302384891324E-04 0.312217693632E-04 0.322370234141E-04 0.332852909940E-04
|
|
0.343676456204E-04 0.354851957192E-04 0.366390857593E-04 0.378304974248E-04 0.390606508255E-04
|
|
0.403308057460E-04 0.416422629358E-04 0.429963654417E-04 0.443944999831E-04 0.458380983718E-04
|
|
0.473286389788E-04 0.488676482478E-04 0.504567022590E-04 0.520974283424E-04 0.537915067449E-04
|
|
0.555406723508E-04 0.573467164586E-04 0.592114886153E-04 0.611368985105E-04 0.631249179321E-04
|
|
0.651775827859E-04 0.672969951799E-04 0.694853255777E-04 0.717448150208E-04 0.740777774238E-04
|
|
0.764866019442E-04 0.789737554287E-04 0.815417849398E-04 0.841933203642E-04 0.869310771058E-04
|
|
0.897578588667E-04 0.926765605186E-04 0.956901710669E-04 0.988017767123E-04 0.102014564011E-03
|
|
0.105331823137E-03 0.108756951255E-03 0.112293455994E-03 0.115944959045E-03 0.119715199866E-03
|
|
0.123608039513E-03 0.127627464593E-03 0.131777591350E-03 0.136062669876E-03 0.140487088466E-03
|
|
0.145055378110E-03 0.149772217137E-03 0.154642436003E-03 0.159671022236E-03 0.164863125548E-03
|
|
0.170224063108E-03 0.175759324983E-03 0.181474579766E-03 0.187375680376E-03 0.193468670057E-03
|
|
0.199759788562E-03 0.206255478546E-03 0.212962392164E-03 0.219887397881E-03 0.227037587508E-03
|
|
0.234420283464E-03 0.242043046275E-03 0.249913682317E-03 0.258040251807E-03 0.266431077064E-03
|
|
0.275094751026E-03 0.284040146052E-03 0.293276423008E-03 0.302813040649E-03 0.312659765305E-03
|
|
0.322826680882E-03 0.333324199190E-03 0.344163070606E-03 0.355354395080E-03 0.366909633507E-03
|
|
0.378840619461E-03 0.391159571315E-03 0.403879104750E-03 0.417012245681E-03 0.430572443592E-03
|
|
0.444573585311E-03 0.459030009230E-03 0.473956519990E-03 0.489368403644E-03 0.505281443305E-03
|
|
0.521711935319E-03 0.538676705943E-03 0.556193128586E-03 0.574279141596E-03 0.592953266629E-03
|
|
0.612234627622E-03 0.632142970374E-03 0.652698682767E-03 0.673922815646E-03 0.695837104379E-03
|
|
0.718463991113E-03 0.741826647755E-03 0.765948999709E-03 0.790855750370E-03 0.816572406429E-03
|
|
0.843125303987E-03 0.870541635532E-03 0.898849477784E-03 0.928077820446E-03 0.958256595896E-03
|
|
0.989416709837E-03 0.102159007295E-02 0.105480963356E-02 0.108910941142E-02 0.112452453248E-02
|
|
0.116109126493E-02 0.119884705630E-02 0.123783057181E-02 0.127808173400E-02 0.131964176357E-02
|
|
0.136255322161E-02 0.140686005323E-02 0.145260763247E-02 0.149984280887E-02 0.154861395536E-02
|
|
0.159897101787E-02 0.165096556643E-02 0.170465084799E-02 0.176008184098E-02 0.181731531158E-02
|
|
0.187640987187E-02 0.193742603983E-02 0.200042630136E-02 0.206547517423E-02 0.213263927416E-02
|
|
0.220198738308E-02 0.227359051949E-02 0.234752201127E-02 0.242385757072E-02 0.250267537214E-02
|
|
0.258405613183E-02 0.266808319080E-02 0.275484260011E-02 0.284442320898E-02 0.293691675577E-02
|
|
0.303241796195E-02 0.313102462912E-02 0.323283773910E-02 0.333796155744E-02 0.344650374009E-02
|
|
0.355857544374E-02 0.367429143961E-02 0.379377023099E-02 0.391713417460E-02 0.404450960591E-02
|
|
0.417602696847E-02 0.431182094758E-02 0.445203060811E-02 0.459679953703E-02 0.474627599036E-02
|
|
0.490061304506E-02 0.505996875575E-02 0.522450631661E-02 0.539439422848E-02 0.556980647142E-02
|
|
0.575092268290E-02 0.593792834175E-02 0.613101495811E-02 0.633038026953E-02 0.653622844353E-02
|
|
0.674877028662E-02 0.696822346022E-02 0.719481270355E-02 0.742877006381E-02 0.767033513377E-02
|
|
0.791975529717E-02 0.817728598207E-02 0.844319092237E-02 0.871774242798E-02 0.900122166363E-02
|
|
0.929391893683E-02 0.959613399516E-02 0.990817633326E-02 0.102303655097E-01 0.105630314745E-01
|
|
0.109065149065E-01 0.112611675628E-01 0.116273526388E-01 0.120054451399E-01 0.123958322659E-01
|
|
0.127989138074E-01 0.132151025550E-01 0.136448247225E-01 0.140885203828E-01 0.145466439191E-01
|
|
0.150196644899E-01 0.155080665096E-01 0.160123501446E-01 0.165330318254E-01 0.170706447755E-01
|
|
0.176257395575E-01 0.181988846371E-01 0.187906669648E-01 0.194016925775E-01 0.200325872188E-01
|
|
0.206839969800E-01 0.213565889615E-01 0.220510519564E-01 0.227680971554E-01 0.235084588754E-01
|
|
0.242728953116E-01 0.250621893137E-01 0.258771491876E-01 0.267186095236E-01 0.275874320505E-01
|
|
0.284845065186E-01 0.294107516104E-01 0.303671158820E-01 0.313545787337E-01 0.323741514141E-01
|
|
0.334268780544E-01 0.345138367389E-01 0.356361406081E-01 0.367949389994E-01 0.379914186235E-01
|
|
0.392268047802E-01 0.405023626127E-01 0.418193984038E-01 0.431792609133E-01 0.445833427591E-01
|
|
0.460330818438E-01 0.475299628269E-01 0.490755186453E-01 0.506713320832E-01 0.523190373930E-01
|
|
0.540203219690E-01 0.557769280752E-01 0.575906546298E-01 0.594633590472E-01 0.613969591405E-01
|
|
0.633934350851E-01 0.654548314468E-01 0.675832592756E-01 0.697808982676E-01 0.720499989972E-01
|
|
0.743928852218E-01 0.768119562617E-01 0.793096894569E-01 0.818886427046E-01 0.845514570782E-01
|
|
0.873008595323E-01 0.901396656953E-01 0.930707827527E-01 0.960972124246E-01 0.992220540394E-01
|
|
0.102448507708E+00 0.105779877601E+00 0.109219575332E+00 0.112771123452E+00 0.116438159057E+00
|
|
0.120224437512E+00 0.124133836297E+00 0.128170358977E+00 0.132338139305E+00 0.136641445452E+00
|
|
0.141084684380E+00 0.145672406352E+00 0.150409309599E+00 0.155300245122E+00 0.160350221666E+00
|
|
0.165564410850E+00 0.170948152458E+00 0.176506959912E+00 0.182246525918E+00 0.188172728291E+00
|
|
0.194291635982E+00 0.200609515285E+00 0.207132836263E+00 0.213868279365E+00 0.220822742274E+00
|
|
0.228003346967E+00 0.235417447012E+00 0.243072635094E+00 0.250976750795E+00 0.259137888621E+00
|
|
0.267564406289E+00 0.276264933290E+00 0.285248379723E+00 0.294523945424E+00 0.304101129382E+00
|
|
0.313989739470E+00 0.324199902489E+00 0.334742074538E+00 0.345627051723E+00 0.356865981211E+00
|
|
0.368470372648E+00 0.380452109945E+00 0.392823463449E+00 0.405597102506E+00 0.418786108438E+00
|
|
0.432403987941E+00 0.446464686913E+00 0.460982604738E+00 0.475972609033E+00 0.491450050872E+00
|
|
0.507430780509E+00 0.523931163606E+00 0.540968097998E+00 0.558559030995E+00 0.576721977248E+00
|
|
0.595475537203E+00 0.614838916143E+00 0.634831943861E+00 0.655475094963E+00 0.676789509841E+00
|
|
0.698797016317E+00 0.721520152003E+00 0.744982187373E+00 0.769207149603E+00 0.794219847171E+00
|
|
0.820045895265E+00 0.846711742015E+00 0.874244695578E+00 0.902672952104E+00 0.932025624613E+00
|
|
0.962332772806E+00 0.993625433851E+00 0.102593565417E+01 0.105929652224E+01 0.109374220253E+01
|
|
0.112930797040E+01 0.116603024832E+01 0.120394664310E+01 0.124309598446E+01 0.128351836473E+01
|
|
0.132525517996E+01 0.136834917231E+01 0.141284447378E+01 0.145878665145E+01 0.150622275412E+01
|
|
0.155520136052E+01 0.160577262901E+01 0.165798834900E+01 0.171190199393E+01 0.176756877610E+01
|
|
0.182504570315E+01 0.188439163649E+01 0.194566735153E+01 0.200893559995E+01 0.207426117398E+01
|
|
0.214171097271E+01 0.221135407063E+01 0.228326178835E+01 0.235750776566E+01 0.243416803694E+01
|
|
0.251332110900E+01 0.259504804149E+01 0.267943252995E+01 0.276656099146E+01 0.285652265317E+01
|
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0.294940964370E+01 0.304531708744E+01 0.314434320198E+01 0.324658939873E+01 0.335216038673E+01
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0.346116427989E+01 0.357371270772E+01 0.368992092966E+01 0.380990795306E+01 0.393379665514E+01
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0.406171390874E+01 0.419379071232E+01 0.433016232405E+01 0.447096840040E+01 0.461635313908E+01
|
|
0.476646542677E+01 0.492145899157E+01
|
|
aepotential
|
|
0.344621258081E+05 0.335729067623E+05 0.326607416941E+05 0.317299034284E+05 0.307848731777E+05
|
|
0.298307969953E+05 0.288714723153E+05 0.279108476125E+05 0.269530828905E+05 0.260013700630E+05
|
|
0.250590462996E+05 0.241289578547E+05 0.232136948866E+05 0.223155372791E+05 0.214364903046E+05
|
|
0.205782400891E+05 0.197422067901E+05 0.189295545288E+05 0.181411896891E+05 0.173777933984E+05
|
|
0.166398347359E+05 0.159275901007E+05 0.152411617378E+05 0.145804968173E+05 0.139454056220E+05
|
|
0.133355789912E+05 0.127506057105E+05 0.121899870958E+05 0.116531529420E+05 0.111394731301E+05
|
|
0.106482740668E+05 0.101788407125E+05 0.973044232850E+04 0.930231774779E+04 0.889371208115E+04
|
|
0.850385711630E+04 0.813199778801E+04 0.777733492795E+04 0.743921558723E+04 0.711683989559E+04
|
|
0.680951807437E+04 0.651655327432E+04 0.623731835190E+04 0.597111211607E+04 0.571736532578E+04
|
|
0.547542866342E+04 0.524478544347E+04 0.502484749785E+04 0.481511055968E+04 0.461506537251E+04
|
|
0.442422627572E+04 0.424215415657E+04 0.406841013856E+04 0.390257283264E+04 0.374426904131E+04
|
|
0.359310828044E+04 0.344874589473E+04 0.331084844394E+04 0.317909235300E+04 0.305317686618E+04
|
|
0.293281530786E+04 0.281773745240E+04 0.270768572254E+04 0.260241800036E+04 0.250169805262E+04
|
|
0.240531038461E+04 0.231304515437E+04 0.222470753749E+04 0.214010885182E+04 0.205907320936E+04
|
|
0.198142823906E+04 0.190703017325E+04 0.183569506453E+04 0.176732214107E+04 0.170174332510E+04
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|
0.163884615880E+04 0.157849476743E+04 0.152058905879E+04 0.146500411033E+04 0.141164737899E+04
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0.136040650959E+04 0.131120023169E+04 0.126392795858E+04 0.121851114520E+04 0.117486458651E+04
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|
0.113291359203E+04 0.109258203607E+04 0.105380277113E+04 0.101650771653E+04 0.980633491961E+03
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0.946120468820E+03 0.912909875716E+03 0.880948942471E+03 0.850183864658E+03 0.820565723827E+03
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0.792046280915E+03 0.764581639764E+03 0.738127267272E+03 0.712642842886E+03 0.688088773759E+03
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|
0.664427553327E+03 0.641623446003E+03 0.619641944976E+03 0.598450791497E+03 0.578018196918E+03
|
|
0.558314609627E+03 0.539311454631E+03 0.520980962768E+03 0.503297847872E+03 0.486235826147E+03
|
|
0.469772222245E+03 0.453883103484E+03 0.438547171708E+03 0.423742754829E+03 0.409450429586E+03
|
|
0.395649858104E+03 0.382323304692E+03 0.369452930676E+03 0.357021152711E+03 0.345012042353E+03
|
|
0.333409878926E+03 0.322199481670E+03 0.311366243409E+03 0.300896602770E+03 0.290776925936E+03
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0.280994462215E+03 0.271537003396E+03 0.262392473107E+03 0.253549720464E+03 0.244997624825E+03
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0.236725695980E+03 0.228723854313E+03 0.220982243515E+03 0.213491534734E+03 0.206242677104E+03
|
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0.199226959196E+03 0.192436005793E+03 0.185861725060E+03 0.179496332680E+03 0.173332347180E+03
|
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0.167362508794E+03 0.161579865604E+03 0.155977679903E+03 0.150549449447E+03 0.145288974557E+03
|
|
0.140190119326E+03 0.135247093223E+03 0.130454356386E+03 0.125806290270E+03 0.121297777874E+03
|
|
0.116923687812E+03 0.112679121082E+03 0.108559363991E+03 0.104559783685E+03 0.100675968060E+03
|
|
0.969036453311E+02 0.932386213490E+02 0.896769088661E+02 0.862146040042E+02 0.828479591691E+02
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|
0.795732866856E+02 0.763870981432E+02 0.732859316288E+02 0.702664713805E+02 0.673255135871E+02
|
|
0.644599156545E+02 0.616666543352E+02 0.589427852713E+02 0.562854590986E+02 0.536918917916E+02
|
|
0.511594018487E+02 0.486853599444E+02 0.462672357667E+02 0.439025448159E+02 0.415888905624E+02
|
|
0.393239315843E+02 0.371053921510E+02 0.349310577904E+02 0.327987741501E+02 0.307064390306E+02
|
|
0.286520093163E+02 0.266334939285E+02 0.246489481004E+02 0.226964871294E+02 0.207742498323E+02
|
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0.188804622748E+02 0.170133488556E+02 0.151712071942E+02 0.133523715846E+02 0.115552044053E+02
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|
0.977812175990E+01 0.801957691785E+01 0.627804931623E+01 0.455206759050E+01 0.284018949892E+01
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|
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-0.154375544934E+02 -0.170802833706E+02 -0.187246098016E+02 -0.203715176356E+02 -0.220219576713E+02
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-0.320479553601E+02 -0.337470052026E+02 -0.354560028339E+02 -0.371755927213E+02 -0.389063828367E+02
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|
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|
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|
|
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|
|
-0.784645334156E+02 -0.805050019936E+02 -0.825570085711E+02 -0.846196325137E+02 -0.866918074323E+02
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|
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-0.128334338705E+03 -0.127103016988E+03 -0.125833658669E+03 -0.124524453829E+03 -0.123173726349E+03
|
|
-0.121780033193E+03 -0.120342269538E+03 -0.118859752501E+03 -0.117332272995E+03 -0.115760124914E+03
|
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-0.114144101355E+03 -0.112485483290E+03 -0.110786005404E+03 -0.109047822227E+03 -0.107273460951E+03
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-0.105465777476E+03 -0.103627905378E+03 -0.101763207742E+03 -0.998752258631E+02 -0.979676298105E+02
|
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|
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|
|
-0.767237567928E+02 -0.748495516535E+02 -0.729945622392E+02 -0.711600178293E+02 -0.693469132041E+02
|
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-0.675560653957E+02 -0.657881807429E+02 -0.640439269470E+02 -0.623240028446E+02 -0.606291995903E+02
|
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-0.589604468790E+02 -0.573188399977E+02 -0.557056454730E+02 -0.541222852492E+02 -0.525703011285E+02
|
|
-0.510513025120E+02 -0.495669012821E+02 -0.481186381574E+02 -0.467079052121E+02 -0.453358696671E+02
|
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-0.440034044777E+02 -0.427110315137E+02 -0.414588828986E+02 -0.402466850424E+02 -0.390737679271E+02
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|
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-0.327861466199E+02 -0.318474495005E+02 -0.309354049914E+02 -0.300485264856E+02 -0.291854845899E+02
|
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|
|
-0.180196463043E+02 -0.174665659194E+02
|
|
core charge-density
|
|
0.625549834773E-05 0.666800503046E-05 0.710770693649E-05 0.757639627830E-05 0.807598331150E-05
|
|
0.860850410282E-05 0.917612880907E-05 0.978117049962E-05 0.104260945586E-04 0.111135287054E-04
|
|
0.118462736723E-04 0.126273145842E-04 0.134598330854E-04 0.143472202623E-04 0.152930904146E-04
|
|
0.163012957304E-04 0.173759419244E-04 0.185214049015E-04 0.197423485145E-04 0.210437434859E-04
|
|
0.224308875702E-04 0.239094270387E-04 0.254853795725E-04 0.271651586550E-04 0.289555995636E-04
|
|
0.308639870632E-04 0.328980849139E-04 0.350661673100E-04 0.373770523778E-04 0.398401378645E-04
|
|
0.424654391625E-04 0.452636298208E-04 0.482460847049E-04 0.514249259776E-04 0.548130720860E-04
|
|
0.584242899460E-04 0.622732505377E-04 0.663755881274E-04 0.707479633574E-04 0.754081304474E-04
|
|
0.803750087831E-04 0.856687591678E-04 0.913108650448E-04 0.973242190074E-04 0.103733214946E-03
|
|
0.110563846188E-03 0.117843810020E-03 0.125602619014E-03 0.133871719579E-03 0.142684618218E-03
|
|
0.152077015982E-03 0.162086951644E-03 0.172754954166E-03 0.184124205036E-03 0.196240711132E-03
|
|
0.209153488770E-03 0.222914759660E-03 0.237580159532E-03 0.253208960236E-03 0.269864306193E-03
|
|
0.287613466085E-03 0.306528100788E-03 0.326684548546E-03 0.348164128521E-03 0.371053463844E-03
|
|
0.395444825445E-03 0.421436497940E-03 0.449133168998E-03 0.478646343650E-03 0.510094785131E-03
|
|
0.543604983902E-03 0.579311656655E-03 0.617358277124E-03 0.657897640797E-03 0.701092465490E-03
|
|
0.747116030214E-03 0.796152854521E-03 0.848399421024E-03 0.904064943601E-03 0.963372184282E-03
|
|
0.102655832163E-02 0.109387587398E-02 0.116559368076E-02 0.124199794551E-02 0.132339334439E-02
|
|
0.141010420411E-02 0.150247575353E-02 0.160087545343E-02 0.170569440904E-02 0.181734887053E-02
|
|
0.193628182645E-02 0.206296469593E-02 0.219789912541E-02 0.234161889602E-02 0.249469194832E-02
|
|
0.265772253114E-02 0.283135348191E-02 0.301626864601E-02 0.321319544336E-02 0.342290759058E-02
|
|
0.364622798782E-02 0.388403177946E-02 0.413724959877E-02 0.440687100673E-02 0.469394813594E-02
|
|
0.499959955108E-02 0.532501433790E-02 0.567145643310E-02 0.604026920857E-02 0.643288032324E-02
|
|
0.685080685741E-02 0.729566074403E-02 0.776915451294E-02 0.827310736395E-02 0.880945158622E-02
|
|
0.938023934073E-02 0.998764982515E-02 0.106339968389E-01 0.113217367688E-01 0.120534770154E-01
|
|
0.128319848807E-01 0.136601969386E-01 0.145412289107E-01 0.154783860700E-01 0.164751741952E-01
|
|
0.175353110992E-01 0.186627387576E-01 0.198616360585E-01 0.211364322012E-01 0.224918207665E-01
|
|
0.239327744849E-01 0.254645607262E-01 0.270927577354E-01 0.288232716393E-01 0.306623542463E-01
|
|
0.326166216629E-01 0.346930737474E-01 0.368991144208E-01 0.392425728547E-01 0.417317255497E-01
|
|
0.443753193214E-01 0.471825952013E-01 0.501633132638E-01 0.533277783799E-01 0.566868668986E-01
|
|
0.602520542493E-01 0.640354434545E-01 0.680497945329E-01 0.723085547678E-01 0.768258898099E-01
|
|
0.816167155651E-01 0.866967308197E-01 0.920824505353E-01 0.977912397351E-01 0.103841347892E+00
|
|
0.110251943712E+00 0.117043150181E+00 0.124236079746E+00 0.131852869454E+00 0.139916715877E+00
|
|
0.148451909595E+00 0.157483869030E+00 0.167039173333E+00 0.177145594063E+00 0.187832125314E+00
|
|
0.199129011925E+00 0.211067775390E+00 0.223681237018E+00 0.237003537861E+00 0.251070154895E+00
|
|
0.265917912862E+00 0.281584991174E+00 0.298110925183E+00 0.315536601090E+00 0.333904243727E+00
|
|
0.353257396336E+00 0.373640891470E+00 0.395100812028E+00 0.417684441421E+00 0.441440201756E+00
|
|
0.466417578917E+00 0.492667033311E+00 0.520239895026E+00 0.549188242087E+00 0.579564760420E+00
|
|
0.611422584151E+00 0.644815114720E+00 0.679795817435E+00 0.716417993867E+00 0.754734528645E+00
|
|
0.794797609172E+00 0.836658416756E+00 0.880366787762E+00 0.925970843486E+00 0.973516587417E+00
|
|
0.102304746886E+01 0.107460391186E+01 0.112822280879E+01 0.118393697791E+01 0.124177458474E+01
|
|
0.130175852731E+01 0.136390578560E+01 0.142822673623E+01 0.149472443356E+01 0.156339385909E+01
|
|
0.163422114178E+01 0.170718275227E+01 0.178224467496E+01 0.185936156253E+01 0.193847587857E+01
|
|
0.201951703446E+01 0.210240052821E+01 0.218702709338E+01 0.227328186773E+01 0.236103359206E+01
|
|
0.245013385084E+01 0.254041636756E+01 0.263169636840E+01 0.272377002939E+01 0.281641402277E+01
|
|
0.290938517951E+01 0.300242028543E+01 0.309523602946E+01 0.318752912236E+01 0.327897660526E+01
|
|
0.336923636659E+01 0.345794788610E+01 0.354473322391E+01 0.362919827117E+01 0.371093427773E+01
|
|
0.378951966995E+01 0.386452216946E+01 0.393550122044E+01 0.400201072951E+01 0.406360211798E+01
|
|
0.411982768169E+01 0.417024424784E+01 0.421441711293E+01 0.425192423895E+01 0.428236067847E+01
|
|
0.430534319207E+01 0.432051501388E+01 0.432755071371E+01 0.432616109652E+01 0.431609807282E+01
|
|
0.429715942646E+01 0.426919340030E+01 0.423210301446E+01 0.418585002797E+01 0.413045845132E+01
|
|
0.406601751648E+01 0.399268401161E+01 0.391068389027E+01 0.382031307065E+01 0.372193734783E+01
|
|
0.361599135309E+01 0.350297650770E+01 0.338345793507E+01 0.325806031466E+01 0.312746268272E+01
|
|
0.299239220956E+01 0.285361700894E+01 0.271193806267E+01 0.256818037128E+01 0.242318346850E+01
|
|
0.227779146284E+01 0.213284279210E+01 0.198915989043E+01 0.184753899016E+01 0.170874026947E+01
|
|
0.157347856300E+01 0.144241483035E+01 0.131614854561E+01 0.119521112339E+01 0.108006043580E+01
|
|
0.971076416602E+00 0.868557720278E+00 0.772719446284E+00 0.683692073177E+00 0.601521935215E+00
|
|
0.526173696225E+00 0.457535189698E+00 0.395424650817E+00 0.339599878315E+00 0.289768462786E+00
|
|
0.245598123336E+00 0.206726459547E+00 0.172769863026E+00 0.143331658906E+00 0.118009628923E+00
|
|
0.964029804771E-01 0.781187116277E-01 0.627772597360E-01 0.500173177769E-01 0.394997340760E-01
|
|
0.309104559082E-01 0.239625220484E-01 0.183971483157E-01 0.139839815670E-01 0.105206212258E-01
|
|
0.783152351440E-02 0.576641246844E-02 0.419832404102E-02 0.302140581083E-02 0.214858586519E-02
|
|
0.150921142073E-02 0.104674189060E-02 0.716563679615E-03 0.483976210018E-03 0.322381630461E-03
|
|
0.211695213144E-03 0.136980223621E-03 0.873004188041E-04 0.547754095664E-04 0.338188198116E-04
|
|
0.205362242348E-04 0.122588806356E-04 0.718986064052E-05 0.414088624546E-05 0.234058880470E-05
|
|
0.129766796585E-05 0.705257746188E-06 0.375498683592E-06 0.195734189800E-06 0.998239738991E-07
|
|
0.497754873703E-07 0.242494266994E-07 0.115338788408E-07 0.535191862631E-08 0.242083588431E-08
|
|
0.106657986918E-08 0.457333094816E-09 0.190682259329E-09 0.772398275178E-10 0.303688154904E-10
|
|
0.115786767161E-10 0.427670909637E-11 0.152876609799E-11 0.528322171385E-12 0.176324824774E-12
|
|
0.567674173964E-13 0.176097553853E-13 0.525721959721E-14 0.150858460345E-14 0.415563715107E-15
|
|
0.109744952184E-15 0.277469656242E-16 0.670680098186E-17 0.154756453186E-17 0.340376048323E-18
|
|
0.712472447356E-19 0.141702017331E-19 0.267337816327E-20 0.477612433480E-21 0.806589344905E-22
|
|
0.128527880519E-22 0.192881896028E-23 0.272075946858E-24 0.360016081062E-25 0.445951382854E-26
|
|
0.516011199631E-27 0.556518007526E-28 0.558161154107E-29 0.519374207451E-30 0.447289631952E-31
|
|
0.355629990309E-32 0.260367891573E-33 0.175064565194E-34 0.107804238351E-35 0.606270898466E-37
|
|
0.310468696030E-38 0.144336180909E-39 0.607271593111E-41 0.230484607408E-42 0.786517690571E-44
|
|
0.240488010869E-45 0.656539175165E-47
|
|
kinetic energy-density
|
|
0.132175359298E+00 0.133934922334E+00 0.135761433132E+00 0.137657992670E+00 0.139627696619E+00
|
|
0.141673927295E+00 0.143799500496E+00 0.146008676819E+00 0.148304768593E+00 0.150692037550E+00
|
|
0.153174592370E+00 0.155756926490E+00 0.158443724597E+00 0.161239998599E+00 0.164150979471E+00
|
|
0.167182160118E+00 0.170339406432E+00 0.173628825911E+00 0.177056890152E+00 0.180630402417E+00
|
|
0.184356546754E+00 0.188242882397E+00 0.192297380534E+00 0.196528442009E+00 0.200944923915E+00
|
|
0.205556162290E+00 0.210372007069E+00 0.215402842558E+00 0.220659635012E+00 0.226153936007E+00
|
|
0.231897972674E+00 0.237904604375E+00 0.244187471325E+00 0.250760917296E+00 0.257640162069E+00
|
|
0.264841167874E+00 0.272381153950E+00 0.280277663180E+00 0.288549849880E+00 0.297217874330E+00
|
|
0.306302839392E+00 0.315827114105E+00 0.325814512040E+00 0.336290191996E+00 0.347280782458E+00
|
|
0.358814325037E+00 0.370920696609E+00 0.383631528596E+00 0.396980261001E+00 0.411002406416E+00
|
|
0.425735441776E+00 0.441219103243E+00 0.457495823050E+00 0.474609969929E+00 0.492609215294E+00
|
|
0.511543740684E+00 0.531466742719E+00 0.552434833566E+00 0.574507969902E+00 0.597749679366E+00
|
|
0.622227413642E+00 0.648012684333E+00 0.675181462413E+00 0.703814274030E+00 0.733996641234E+00
|
|
0.765819261046E+00 0.799378432777E+00 0.834776340370E+00 0.872121544375E+00 0.911529213993E+00
|
|
0.953121528021E+00 0.997028613042E+00 0.104338807052E+01 0.109234610786E+01 0.114405866183E+01
|
|
0.119869068044E+01 0.125641724924E+01 0.131742479440E+01 0.138191086663E+01 0.145008602723E+01
|
|
0.152217267487E+01 0.159840841209E+01 0.167904466533E+01 0.176434892232E+01 0.185460533706E+01
|
|
0.195011564886E+01 0.205120035997E+01 0.215820007462E+01 0.227147662631E+01 0.239141423813E+01
|
|
0.251842134620E+01 0.265293152534E+01 0.279540559147E+01 0.294633308413E+01 0.310623394117E+01
|
|
0.327566044774E+01 0.345519942483E+01 0.364547413422E+01 0.384714651844E+01 0.406091980636E+01
|
|
0.428754092445E+01 0.452780303528E+01 0.478254865784E+01 0.505267250232E+01 0.533912470905E+01
|
|
0.564291416100E+01 0.596511230625E+01 0.630685638674E+01 0.666935438494E+01 0.705388826939E+01
|
|
0.746181864518E+01 0.789459086696E+01 0.835373750037E+01 0.884088626747E+01 0.935776370686E+01
|
|
0.990620206875E+01 0.104881452327E+02 0.111056553832E+02 0.117609200093E+02 0.124562589936E+02
|
|
0.131941322519E+02 0.139771490721E+02 0.148080742975E+02 0.156898399262E+02 0.166255529959E+02
|
|
0.176185058382E+02 0.186721871477E+02 0.197902923809E+02 0.209767356465E+02 0.222356617535E+02
|
|
0.235714589633E+02 0.249887727054E+02 0.264925187028E+02 0.280878986315E+02 0.297804145496E+02
|
|
0.315758858195E+02 0.334804646744E+02 0.355006548639E+02 0.376433285913E+02 0.399157465039E+02
|
|
0.423255765878E+02 0.448809147558E+02 0.475903062309E+02 0.504627671938E+02 0.535078069378E+02
|
|
0.567354538836E+02 0.601562740015E+02 0.637814033508E+02 0.676225669762E+02 0.716921078905E+02
|
|
0.760030148055E+02 0.805689455143E+02 0.854042611492E+02 0.905240453913E+02 0.959441427845E+02
|
|
0.101681177977E+03 0.107752592371E+03 0.114176666596E+03 0.120972552773E+03 0.128160301057E+03
|
|
0.135760886729E+03 0.143796237719E+03 0.152289259589E+03 0.161263859378E+03 0.170744968292E+03
|
|
0.180758563951E+03 0.191331684769E+03 0.202492449472E+03 0.214270066618E+03 0.226694844481E+03
|
|
0.239798194400E+03 0.253612631141E+03 0.268171766650E+03 0.283510298141E+03 0.299663989133E+03
|
|
0.316669644200E+03 0.334565073015E+03 0.353389047560E+03 0.373181248382E+03 0.393982198281E+03
|
|
0.415833186955E+03 0.438776179997E+03 0.462853713912E+03 0.488108777503E+03 0.514584674687E+03
|
|
0.542324868355E+03 0.571372814773E+03 0.601771757830E+03 0.633564525793E+03 0.666793288738E+03
|
|
0.701499294335E+03 0.737722589266E+03 0.775501699491E+03 0.814873296137E+03 0.855871822522E+03
|
|
0.898529107918E+03 0.942873929636E+03 0.988931570548E+03 0.103672333103E+04 0.108626601193E+04
|
|
0.113757137908E+04 0.119064559064E+04 0.124548860113E+04 0.130209354210E+04 0.136044607669E+04
|
|
0.142052374137E+04 0.148229526392E+04 0.154571987820E+04 0.161074662308E+04 0.167731364973E+04
|
|
0.174534752686E+04 0.181476256712E+04 0.188546016237E+04 0.195732816583E+04 0.203024029704E+04
|
|
0.210405561400E+04 0.217861803447E+04 0.225375594384E+04 0.232928188291E+04 0.240499234224E+04
|
|
0.248066767364E+04 0.255607213027E+04 0.263095405373E+04 0.270504622266E+04 0.277806637569E+04
|
|
0.284971792232E+04 0.291969085993E+04 0.298766289826E+04 0.305330081418E+04 0.311626203317E+04
|
|
0.317619645553E+04 0.323274851735E+04 0.328555949697E+04 0.333427005860E+04 0.337852302635E+04
|
|
0.341796637497E+04 0.345225642472E+04 0.348106121747E+04 0.350406404142E+04 0.352096708619E+04
|
|
0.353149517385E+04 0.353539954144E+04 0.353246161090E+04 0.352249670885E+04 0.350535766831E+04
|
|
0.348093826265E+04 0.344917639893E+04 0.341005701605E+04 0.336361461286E+04 0.330993534594E+04
|
|
0.324915863230E+04 0.318147819044E+04 0.310714246912E+04 0.302645440370E+04 0.293977046042E+04
|
|
0.284749892621E+04 0.275009742069E+04 0.264806960925E+04 0.254196111851E+04 0.243235466160E+04
|
|
0.231986440322E+04 0.220512961015E+04 0.208880765323E+04 0.197156645037E+04 0.185407646003E+04
|
|
0.173700235755E+04 0.162099460999E+04 0.150668096519E+04 0.139465830267E+04 0.128548488438E+04
|
|
0.117967334177E+04 0.107768467666E+04 0.979923602975E+03 0.886735570052E+03 0.798405742029E+03
|
|
0.715159970065E+03 0.637167311145E+03 0.564542992801E+03 0.497350257609E+03 0.435599805156E+03
|
|
0.379246857249E+03 0.328187666872E+03 0.282258420112E+03 0.241239057774E+03 0.204862611282E+03
|
|
0.172828208135E+03 0.144814513272E+03 0.120490951017E+03 0.995258554277E+02 0.815921604920E+02
|
|
0.663716392462E+02 0.535583898124E+02 0.428618420926E+02 0.340093008916E+02 0.267479560236E+02
|
|
0.208462992017E+02 0.160949283404E+02 0.123067614073E+02 0.931671333272E+01 0.698090990260E+01
|
|
0.517552367589E+01 0.379532124129E+01 0.275201014992E+01 0.197246888631E+01 0.139693522757E+01
|
|
0.977217983846E+00 0.674985359165E+00 0.460170692067E+00 0.309524006907E+00 0.205326234266E+00
|
|
0.134272727265E+00 0.865241481836E-01 0.549161363228E-01 0.343144071897E-01 0.210989668890E-01
|
|
0.127597319673E-01 0.758574121990E-02 0.443101968700E-02 0.254169790688E-02 0.143092285464E-02
|
|
0.790186711125E-03 0.427764798256E-03 0.226868357364E-03 0.117803708430E-03 0.598512600186E-04
|
|
0.297317424871E-04 0.144309058083E-04 0.683874100383E-05 0.316184581695E-05 0.142511201228E-05
|
|
0.625679306603E-06 0.267355006762E-06 0.111092838351E-06 0.448497786641E-07 0.175757437694E-07
|
|
0.667937531847E-08 0.245924970219E-08 0.876346295166E-09 0.301927106320E-09 0.100464605997E-09
|
|
0.322495741201E-10 0.997546854204E-11 0.296976514779E-11 0.849871705228E-12 0.233491659841E-12
|
|
0.615036796645E-13 0.155112822825E-13 0.374020991069E-14 0.861013369860E-15 0.188943581705E-15
|
|
0.394624170262E-16 0.783183070142E-17 0.147450788513E-17 0.262898472980E-18 0.443113920182E-19
|
|
0.704748096600E-20 0.105565824354E-20 0.148640629620E-21 0.196337661526E-22 0.242784564648E-23
|
|
0.280453473054E-24 0.301970272345E-25 0.302372214589E-26 0.280913690698E-27 0.241548025437E-28
|
|
0.191754674412E-29 0.140177265917E-30 0.941107945358E-32 0.578675660952E-33 0.324960095534E-34
|
|
0.166168703665E-35 0.771395585826E-37 0.324082732323E-38 0.122824240942E-39 0.418519451757E-41
|
|
0.127778710765E-42 0.348315951701E-44
|
|
mkinetic energy-density pseudized
|
|
0.334210080475E-07 0.356298826206E-07 0.379847470105E-07 0.404952500339E-07 0.431716782210E-07
|
|
0.460249979636E-07 0.490669004484E-07 0.523098495607E-07 0.557671329536E-07 0.594529164932E-07
|
|
0.633823023015E-07 0.675713906359E-07 0.720373458583E-07 0.767984667641E-07 0.818742615602E-07
|
|
0.872855277972E-07 0.930544375856E-07 0.992046284436E-07 0.105761300150E-06 0.112751317995E-06
|
|
0.120203322863E-06 0.128147848581E-06 0.136617447029E-06 0.145646821520E-06 0.155272968990E-06
|
|
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-0.105357532771E+03 -0.102040185098E+03 -0.988265994319E+02 -0.957142197492E+02 -0.926998589313E+02
|
|
-0.897804298553E+02 -0.869529430048E+02 -0.842145028347E+02 -0.815623050187E+02 -0.789936335297E+02
|
|
-0.765058578675E+02 -0.740964304812E+02 -0.717628837878E+02 -0.695028281286E+02 -0.673139490406E+02
|
|
-0.651940049454E+02 -0.631408248643E+02 -0.611523061803E+02 -0.592264125174E+02 -0.573611716108E+02
|
|
-0.555546733192E+02 -0.538050676666E+02 -0.521105629338E+02 -0.504694238217E+02 -0.488799697048E+02
|
|
-0.473405728530E+02 -0.458496568107E+02 -0.444056947655E+02 -0.430072079854E+02 -0.416527643063E+02
|
|
-0.403409766650E+02 -0.390705016823E+02 -0.378400382819E+02 -0.366483263651E+02 -0.354941455160E+02
|
|
-0.343763137542E+02 -0.332936863235E+02 -0.322451545199E+02 -0.312296445561E+02 -0.302461164620E+02
|
|
-0.292935630196E+02 -0.283710087315E+02 -0.274775088222E+02 -0.266121482701E+02 -0.257740408712E+02
|
|
-0.249623283306E+02 -0.241761793844E+02 -0.234147889479E+02 -0.226773772913E+02 -0.219631892413E+02
|
|
-0.212714934074E+02 -0.206015814332E+02 -0.199527672709E+02 -0.193243864787E+02 -0.187157955403E+02
|
|
-0.181263712059E+02 -0.175555098540E+02
|
|
pspotential valence only
|
|
-0.153246882559E+03 -0.153247712602E+03 -0.153248516502E+03 -0.153249295084E+03 -0.153250049144E+03
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|
-0.153250779456E+03 -0.153251486766E+03 -0.153252171798E+03 -0.153252835255E+03 -0.153253477815E+03
|
|
-0.153254100136E+03 -0.153254702858E+03 -0.153255286594E+03 -0.153255851945E+03 -0.153256399488E+03
|
|
-0.153256929785E+03 -0.153257443378E+03 -0.153257940793E+03 -0.153258422539E+03 -0.153258889110E+03
|
|
-0.153259340983E+03 -0.153259778622E+03 -0.153260202473E+03 -0.153260612971E+03 -0.153261010537E+03
|
|
-0.153261395577E+03 -0.153261768485E+03 -0.153262129643E+03 -0.153262479421E+03 -0.153262818176E+03
|
|
-0.153263146256E+03 -0.153263463996E+03 -0.153263771721E+03 -0.153264069747E+03 -0.153264358377E+03
|
|
-0.153264637908E+03 -0.153264908625E+03 -0.153265170805E+03 -0.153265424716E+03 -0.153265670619E+03
|
|
-0.153265908763E+03 -0.153266139394E+03 -0.153266362745E+03 -0.153266579047E+03 -0.153266788519E+03
|
|
-0.153266991375E+03 -0.153267187824E+03 -0.153267378065E+03 -0.153267562291E+03 -0.153267740693E+03
|
|
-0.153267913450E+03 -0.153268080739E+03 -0.153268242732E+03 -0.153268399591E+03 -0.153268551478E+03
|
|
-0.153268698547E+03 -0.153268840946E+03 -0.153268978821E+03 -0.153269112312E+03 -0.153269241553E+03
|
|
-0.153269366676E+03 -0.153269487807E+03 -0.153269605069E+03 -0.153269718579E+03 -0.153269828453E+03
|
|
-0.153269934799E+03 -0.153270037726E+03 -0.153270137336E+03 -0.153270233728E+03 -0.153270326999E+03
|
|
-0.153270417242E+03 -0.153270504545E+03 -0.153270588995E+03 -0.153270670674E+03 -0.153270749663E+03
|
|
-0.153270826039E+03 -0.153270899876E+03 -0.153270971244E+03 -0.153271040212E+03 -0.153271106846E+03
|
|
-0.153271171208E+03 -0.153271233359E+03 -0.153271293355E+03 -0.153271351252E+03 -0.153271407102E+03
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|
-0.153271460955E+03 -0.153271512857E+03 -0.153271562854E+03 -0.153271610987E+03 -0.153271657297E+03
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|
-0.153271701819E+03 -0.153271744590E+03 -0.153271785640E+03 -0.153271824999E+03 -0.153271862695E+03
|
|
-0.153271898751E+03 -0.153271933190E+03 -0.153271966030E+03 -0.153271997288E+03 -0.153272026977E+03
|
|
-0.153272055109E+03 -0.153272081690E+03 -0.153272106727E+03 -0.153272130220E+03 -0.153272152170E+03
|
|
-0.153272172570E+03 -0.153272191413E+03 -0.153272208689E+03 -0.153272224381E+03 -0.153272238471E+03
|
|
-0.153272250936E+03 -0.153272261750E+03 -0.153272270880E+03 -0.153272278292E+03 -0.153272283945E+03
|
|
-0.153272287793E+03 -0.153272289786E+03 -0.153272289868E+03 -0.153272287977E+03 -0.153272284044E+03
|
|
-0.153272277995E+03 -0.153272269748E+03 -0.153272259216E+03 -0.153272246301E+03 -0.153272230900E+03
|
|
-0.153272212899E+03 -0.153272192176E+03 -0.153272168600E+03 -0.153272142030E+03 -0.153272112311E+03
|
|
-0.153272079281E+03 -0.153272042762E+03 -0.153272002565E+03 -0.153271958488E+03 -0.153271910311E+03
|
|
-0.153271857802E+03 -0.153271800710E+03 -0.153271738767E+03 -0.153271671687E+03 -0.153271599163E+03
|
|
-0.153271520867E+03 -0.153271436449E+03 -0.153271345534E+03 -0.153271247720E+03 -0.153271142581E+03
|
|
-0.153271029659E+03 -0.153270908466E+03 -0.153270778482E+03 -0.153270639148E+03 -0.153270489873E+03
|
|
-0.153270330021E+03 -0.153270158916E+03 -0.153269975836E+03 -0.153269780011E+03 -0.153269570618E+03
|
|
-0.153269346781E+03 -0.153269107564E+03 -0.153268851969E+03 -0.153268578932E+03 -0.153268287317E+03
|
|
-0.153267975914E+03 -0.153267643431E+03 -0.153267288490E+03 -0.153266909623E+03 -0.153266505264E+03
|
|
-0.153266073742E+03 -0.153265613275E+03 -0.153265121965E+03 -0.153264597787E+03 -0.153264038581E+03
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|
-0.153263442044E+03 -0.153262805722E+03 -0.153262126997E+03 -0.153261403079E+03 -0.153260630991E+03
|
|
-0.153259807562E+03 -0.153258929409E+03 -0.153257992926E+03 -0.153256994268E+03 -0.153255929338E+03
|
|
-0.153254793764E+03 -0.153253582889E+03 -0.153252291746E+03 -0.153250915041E+03 -0.153249447128E+03
|
|
-0.153247881989E+03 -0.153246213211E+03 -0.153244433954E+03 -0.153242536927E+03 -0.153240514358E+03
|
|
-0.153238357962E+03 -0.153236058906E+03 -0.153233607776E+03 -0.153230994534E+03 -0.153228208481E+03
|
|
-0.153225238212E+03 -0.153222071569E+03 -0.153218695592E+03 -0.153215096466E+03 -0.153211259465E+03
|
|
-0.153207168893E+03 -0.153202808018E+03 -0.153198159006E+03 -0.153193202847E+03 -0.153187919279E+03
|
|
-0.153182286705E+03 -0.153176282106E+03 -0.153169880947E+03 -0.153163057078E+03 -0.153155782630E+03
|
|
-0.153148027898E+03 -0.153139761226E+03 -0.153130948875E+03 -0.153121554890E+03 -0.153111540954E+03
|
|
-0.153100866234E+03 -0.153089487216E+03 -0.153077357533E+03 -0.153064427776E+03 -0.153050645299E+03
|
|
-0.153035954007E+03 -0.153020294135E+03 -0.153003602006E+03 -0.152985809782E+03 -0.152966845191E+03
|
|
-0.152946631247E+03 -0.152925085941E+03 -0.152902121920E+03 -0.152877646146E+03 -0.152851559531E+03
|
|
-0.152823756547E+03 -0.152794124821E+03 -0.152762544697E+03 -0.152728888776E+03 -0.152693021423E+03
|
|
-0.152654798253E+03 -0.152614065576E+03 -0.152570659820E+03 -0.152524406910E+03 -0.152475121619E+03
|
|
-0.152422606879E+03 -0.152366653048E+03 -0.152307037146E+03 -0.152243522041E+03 -0.152175855589E+03
|
|
-0.152103769740E+03 -0.152026979580E+03 -0.151945182338E+03 -0.151858056334E+03 -0.151765259879E+03
|
|
-0.151666430124E+03 -0.151561181851E+03 -0.151449106212E+03 -0.151329769420E+03 -0.151202711378E+03
|
|
-0.151067444264E+03 -0.150923451058E+03 -0.150770184030E+03 -0.150607063181E+03 -0.150433474647E+03
|
|
-0.150248769070E+03 -0.150052259951E+03 -0.149843221987E+03 -0.149620889416E+03 -0.149384454379E+03
|
|
-0.149133065319E+03 -0.148865825454E+03 -0.148581791339E+03 -0.148279971564E+03 -0.147959325633E+03
|
|
-0.147618763068E+03 -0.147257142813E+03 -0.146873273004E+03 -0.146465911200E+03 -0.146033765172E+03
|
|
-0.145575494378E+03 -0.145089712260E+03 -0.144574989527E+03 -0.144029858597E+03 -0.143452819418E+03
|
|
-0.142842346871E+03 -0.142196900025E+03 -0.141514933465E+03 -0.140794910988E+03 -0.140035321885E+03
|
|
-0.139234700062E+03 -0.138391646148E+03 -0.137504852711E+03 -0.136573132545E+03 -0.135595449857E+03
|
|
-0.134570953973E+03 -0.133499014903E+03 -0.132379259826E+03 -0.131211609141E+03 -0.129996310334E+03
|
|
-0.128733967430E+03 -0.127425563262E+03 -0.126072471265E+03 -0.124676452880E+03 -0.123239636120E+03
|
|
-0.121764470305E+03 -0.120253651649E+03 -0.118710014439E+03 -0.117136383347E+03 -0.115535384481E+03
|
|
-0.113909216728E+03 -0.112259391203E+03 -0.110586455132E+03 -0.108889725830E+03 -0.107167067771E+03
|
|
-0.105414748088E+03 -0.103627405391E+03 -0.101789542831E+03 -0.999437140151E+02 -0.980425107507E+02
|
|
-0.960788508770E+02 -0.940558312049E+02 -0.921487025823E+02 -0.902257324162E+02 -0.882744866606E+02
|
|
-0.863188134730E+02 -0.843780048830E+02 -0.824450744932E+02 -0.805234851994E+02 -0.786156712732E+02
|
|
-0.767237567928E+02 -0.748495516535E+02 -0.729945622392E+02 -0.711600178293E+02 -0.693469132042E+02
|
|
-0.675560653957E+02 -0.657881807429E+02 -0.640439269470E+02 -0.623240028446E+02 -0.606291995903E+02
|
|
-0.589604468790E+02 -0.573188399977E+02 -0.557056454730E+02 -0.541222852492E+02 -0.525703011285E+02
|
|
-0.510513025120E+02 -0.495669012821E+02 -0.481186381574E+02 -0.467079052121E+02 -0.453358696671E+02
|
|
-0.440034044777E+02 -0.427110315137E+02 -0.414588828986E+02 -0.402466850425E+02 -0.390737679271E+02
|
|
-0.379390994445E+02 -0.368413415363E+02 -0.357789222033E+02 -0.347501157601E+02 -0.337531233439E+02
|
|
-0.327861466199E+02 -0.318474495005E+02 -0.309354049914E+02 -0.300485264856E+02 -0.291854845899E+02
|
|
-0.283451117204E+02 -0.275263972501E+02 -0.267284760438E+02 -0.259506129403E+02 -0.251921852815E+02
|
|
-0.244526650785E+02 -0.237316019165E+02 -0.230286072881E+02 -0.223433407176E+02 -0.216754978054E+02
|
|
-0.210248001598E+02 -0.203909870876E+02 -0.197738088642E+02 -0.191730213824E+02 -0.185883819864E+02
|
|
-0.180196463043E+02 -0.174665659194E+02
|
|
core charge-density (pseudized)
|
|
0.519905608232E-10 0.554267416734E-10 0.590900279549E-10 0.629954296097E-10 0.671589486232E-10
|
|
0.715976445901E-10 0.763297046145E-10 0.813745178299E-10 0.867527548438E-10 0.924864524340E-10
|
|
0.985991038411E-10 0.105115755031E-09 0.112063107316E-09 0.119469626763E-09 0.127365660829E-09
|
|
0.135783562708E-09 0.144757823892E-09 0.154325215499E-09 0.164524938938E-09 0.175398786533E-09
|
|
0.186991312762E-09 0.199350016813E-09 0.212525537213E-09 0.226571859305E-09 0.241546536456E-09
|
|
0.257510925868E-09 0.274530439991E-09 0.292674814535E-09 0.312018394212E-09 0.332640437351E-09
|
|
0.354625440654E-09 0.378063485407E-09 0.403050606586E-09 0.429689186342E-09 0.458088373509E-09
|
|
0.488364530821E-09 0.520641711703E-09 0.555052168564E-09 0.591736894683E-09 0.630846201922E-09
|
|
0.672540336602E-09 0.716990136104E-09 0.764377728851E-09 0.814897280558E-09 0.868755789810E-09
|
|
0.926173936208E-09 0.987386984583E-09 0.105264574897E-08 0.112221762028E-08 0.119638766190E-08
|
|
0.127545977775E-08 0.135975795741E-08 0.144962760371E-08 0.154543694795E-08 0.164757855864E-08
|
|
0.175647095007E-08 0.187256029709E-08 0.199632226323E-08 0.212826394971E-08 0.226892597320E-08
|
|
0.241888468094E-08 0.257875451222E-08 0.274919051601E-08 0.293089103487E-08 0.312460056636E-08
|
|
0.333111281351E-08 0.355127393686E-08 0.378598602153E-08 0.403621077335E-08 0.430297345930E-08
|
|
0.458736710842E-08 0.489055699023E-08 0.521378538934E-08 0.555837669543E-08 0.592574282971E-08
|
|
0.631738903005E-08 0.673492001840E-08 0.718004657580E-08 0.765459255203E-08 0.816050233844E-08
|
|
0.869984883469E-08 0.927484194199E-08 0.988783761774E-08 0.105413475285E-07 0.112380493408E-07
|
|
0.119807976926E-07 0.127726358889E-07 0.136168083713E-07 0.145167740112E-07 0.154762202811E-07
|
|
0.164990783632E-07 0.175895392565E-07 0.187520709472E-07 0.199914367156E-07 0.213127146514E-07
|
|
0.227213184595E-07 0.242230196403E-07 0.258239711362E-07 0.275307325405E-07 0.293502969725E-07
|
|
0.312901197281E-07 0.333581488244E-07 0.355628575625E-07 0.379132792416E-07 0.404190441683E-07
|
|
0.430904191102E-07 0.459383493573E-07 0.489745035630E-07 0.522113215475E-07 0.556620652604E-07
|
|
0.593408731107E-07 0.632628178864E-07 0.674439685016E-07 0.719014558231E-07 0.766535428464E-07
|
|
0.817196995086E-07 0.871206824432E-07 0.928786200058E-07 0.990171029154E-07 0.105561280885E-06
|
|
0.112537965635E-06 0.119975740715E-06 0.127905078574E-06 0.136358465368E-06 0.145370534015E-06
|
|
0.154978206031E-06 0.165220842739E-06 0.176140406465E-06 0.187781632376E-06 0.200192211673E-06
|
|
0.213422986872E-06 0.227528159990E-06 0.242565514469E-06 0.258596651761E-06 0.275687243520E-06
|
|
0.293907300457E-06 0.313331458932E-06 0.334039286467E-06 0.356115607420E-06 0.379650850156E-06
|
|
0.404741417117E-06 0.431490079324E-06 0.460006396888E-06 0.490407167275E-06 0.522816903126E-06
|
|
0.557368341591E-06 0.594202987248E-06 0.633471690816E-06 0.675335266009E-06 0.719965147048E-06
|
|
0.767544089494E-06 0.818266917256E-06 0.872341318792E-06 0.929988695744E-06 0.991445067441E-06
|
|
0.105696203493E-05 0.112680780844E-05 0.120126830242E-05 0.128064830260E-05 0.136527270978E-05
|
|
0.145548786526E-05 0.155166296347E-05 0.165419155726E-05 0.176349316199E-05 0.188001496483E-05
|
|
0.200423364622E-05 0.213665732059E-05 0.227782760421E-05 0.242832181844E-05 0.258875533700E-05
|
|
0.275978408680E-05 0.294210721195E-05 0.313646991183E-05 0.334366646402E-05 0.356454344439E-05
|
|
0.380000315659E-05 0.405100728465E-05 0.431858078276E-05 0.460381601743E-05 0.490787717794E-05
|
|
0.523200497226E-05 0.557752162630E-05 0.594583620572E-05 0.633845028039E-05 0.675696395312E-05
|
|
0.720308227519E-05 0.767862207269E-05 0.818551920909E-05 0.872583631077E-05 0.930177098387E-05
|
|
0.991566455212E-05 0.105700113474E-04 0.112674685859E-04 0.120108668647E-04 0.128032213158E-04
|
|
0.136477434558E-04 0.145478537710E-04 0.155071950816E-04 0.165296467279E-04 0.176193396244E-04
|
|
0.187806722319E-04 0.200183274945E-04 0.213372907958E-04 0.227428689870E-04 0.242407105420E-04
|
|
0.258368268962E-04 0.275376150288E-04 0.293498813456E-04 0.312808669250E-04 0.333382741860E-04
|
|
0.355302950415E-04 0.378656405944E-04 0.403535724397E-04 0.430039356276E-04 0.458271933443E-04
|
|
0.488344633617E-04 0.520375563041E-04 0.554490157711E-04 0.590821603507E-04 0.629511275468E-04
|
|
0.670709196311E-04 0.714574514193E-04 0.761275999496E-04 0.810992560261E-04 0.863913775612E-04
|
|
0.920240446264E-04 0.980185160843E-04 0.104397287640E-03 0.111184151099E-03 0.118404254575E-03
|
|
0.126084163322E-03 0.134251920800E-03 0.142937109507E-03 0.152170911011E-03 0.161986164521E-03
|
|
0.172417423212E-03 0.183501007380E-03 0.195275053366E-03 0.207779557005E-03 0.221056410151E-03
|
|
0.235149428644E-03 0.250104369808E-03 0.265968937303E-03 0.282792770878E-03 0.300627418182E-03
|
|
0.319526285470E-03 0.339544563583E-03 0.360739125162E-03 0.383168388536E-03 0.406892143195E-03
|
|
0.431971331171E-03 0.458467778024E-03 0.486443866460E-03 0.515962144887E-03 0.547084862493E-03
|
|
0.579873421640E-03 0.614387737599E-03 0.650685494867E-03 0.688821288548E-03 0.728845638577E-03
|
|
0.770803863938E-03 0.814734803536E-03 0.860669370061E-03 0.908628923135E-03 0.958623448272E-03
|
|
0.101064952889E-02 0.106468809986E-02 0.112070197289E-02 0.117863312704E-02 0.123839976112E-02
|
|
0.129989311009E-02 0.136297403380E-02 0.142746939502E-02 0.149316825378E-02 0.155981791802E-02
|
|
0.162711990578E-02 0.169472589312E-02 0.176223374340E-02 0.182918373980E-02 0.189505517201E-02
|
|
0.195926346229E-02 0.202115805317E-02 0.208002132098E-02 0.213506882328E-02 0.218545123504E-02
|
|
0.223025837469E-02 0.226852576550E-02 0.229924421654E-02 0.232137293523E-02 0.233385669595E-02
|
|
0.233564757622E-02 0.232573172661E-02 0.230316154845E-02 0.226709350375E-02 0.221683155562E-02
|
|
0.215187592013E-02 0.207197638178E-02 0.197718886698E-02 0.186793326719E-02 0.174504964410E-02
|
|
0.160984893220E-02 0.146415309003E-02 0.131031837504E-02 0.115123408966E-02 0.990287870878E-03
|
|
0.831287525097E-03 0.678328759795E-03 0.535598221098E-03 0.407102379908E-03 0.296315464992E-03
|
|
0.205744332993E-03 0.136415441297E-03 0.872994757747E-04 0.547754095664E-04 0.338188198116E-04
|
|
0.205362242348E-04 0.122588806356E-04 0.718986064052E-05 0.414088624546E-05 0.234058880470E-05
|
|
0.129766796585E-05 0.705257746188E-06 0.375498683592E-06 0.195734189800E-06 0.998239738991E-07
|
|
0.497754873703E-07 0.242494266994E-07 0.115338788408E-07 0.535191862631E-08 0.242083588431E-08
|
|
0.106657986918E-08 0.457333094816E-09 0.190682259329E-09 0.772398275178E-10 0.303688154904E-10
|
|
0.115786767161E-10 0.427670909637E-11 0.152876609799E-11 0.528322171385E-12 0.176324824774E-12
|
|
0.567674173964E-13 0.176097553853E-13 0.525721959721E-14 0.150858460345E-14 0.415563715107E-15
|
|
0.109744952184E-15 0.277469656242E-16 0.670680098186E-17 0.154756453186E-17 0.340376048323E-18
|
|
0.712472447356E-19 0.141702017331E-19 0.267337816327E-20 0.477612433480E-21 0.806589344905E-22
|
|
0.128527880519E-22 0.192881896028E-23 0.272075946858E-24 0.360016081062E-25 0.445951382854E-26
|
|
0.516011199631E-27 0.556518007526E-28 0.558161154107E-29 0.519374207451E-30 0.447289631952E-31
|
|
0.355629990309E-32 0.260367891573E-33 0.175064565194E-34 0.107804238351E-35 0.606270898466E-37
|
|
0.310468696030E-38 0.144336180909E-39 0.607271593111E-41 0.230484607408E-42 0.786517690571E-44
|
|
0.240488010869E-45 0.656539175165E-47
|
|
pseudo wavefunction
|
|
0.165601274909E-03 0.170986215211E-03 0.176546260335E-03 0.182287104253E-03 0.188214626088E-03
|
|
0.194334896143E-03 0.200654182106E-03 0.207178955479E-03 0.213915898199E-03 0.220871909482E-03
|
|
0.228054112893E-03 0.235469863633E-03 0.243126756079E-03 0.251032631556E-03 0.259195586370E-03
|
|
0.267623980099E-03 0.276326444154E-03 0.285311890615E-03 0.294589521364E-03 0.304168837504E-03
|
|
0.314059649088E-03 0.324272085170E-03 0.334816604173E-03 0.345704004605E-03 0.356945436110E-03
|
|
0.368552410895E-03 0.380536815510E-03 0.392910923029E-03 0.405687405616E-03 0.418879347498E-03
|
|
0.432500258372E-03 0.446564087235E-03 0.461085236668E-03 0.476078577590E-03 0.491559464484E-03
|
|
0.507543751121E-03 0.524047806797E-03 0.541088533096E-03 0.558683381199E-03 0.576850369752E-03
|
|
0.595608103326E-03 0.614975791461E-03 0.634973268344E-03 0.655621013119E-03 0.676940170857E-03
|
|
0.698952574216E-03 0.721680765792E-03 0.745148021210E-03 0.769378372957E-03 0.794396634995E-03
|
|
0.820228428171E-03 0.846900206453E-03 0.874439284026E-03 0.902873863259E-03 0.932233063586E-03
|
|
0.962546951331E-03 0.993846570492E-03 0.102616397454E-02 0.105953225923E-02 0.109398559650E-02
|
|
0.112955926949E-02 0.116628970863E-02 0.120421452897E-02 0.124337256871E-02 0.128380392893E-02
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|
0.132555001474E-02 0.136865357757E-02 0.141315875904E-02 0.145911113612E-02 0.150655776781E-02
|
|
0.155554724334E-02 0.160612973192E-02 0.165835703410E-02 0.171228263484E-02 0.176796175828E-02
|
|
0.182545142426E-02 0.188481050674E-02 0.194609979407E-02 0.200938205127E-02 0.207472208424E-02
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0.214218680617E-02 0.221184530607E-02 0.228376891946E-02 0.235803130147E-02 0.243470850221E-02
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0.251387904471E-02 0.259562400524E-02 0.268002709642E-02 0.276717475284E-02 0.285715621965E-02
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0.295006364387E-02 0.304599216880E-02 0.314504003138E-02 0.324730866281E-02 0.335290279239E-02
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0.346193055474E-02 0.357450360052E-02 0.369073721075E-02 0.381075041481E-02 0.393466611232E-02
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0.406261119894E-02 0.419471669631E-02 0.433111788613E-02 0.447195444871E-02 0.461737060589E-02
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0.476751526870E-02 0.492254218982E-02 0.508261012087E-02 0.524788297500E-02 0.541852999457E-02
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0.559472592442E-02 0.577665119069E-02 0.596449208545E-02 0.615844095735E-02 0.635869640844E-02
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0.656546349740E-02 0.677895394934E-02 0.699938637243E-02 0.722698648150E-02 0.746198732900E-02
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0.770462954338E-02 0.795516157515E-02 0.821383995106E-02 0.848092953640E-02 0.875670380582E-02
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0.904144512301E-02 0.933544502928E-02 0.963900454167E-02 0.995243446058E-02 0.102760556874E-01
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0.106101995524E-01 0.109552081534E-01 0.113114347049E-01 0.116792438992E-01 0.120590122787E-01
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0.124511286202E-01 0.128559943318E-01 0.132740238629E-01 0.137056451266E-01 0.141512999365E-01
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0.146114444572E-01 0.150865496692E-01 0.155771018494E-01 0.160836030661E-01 0.166065716906E-01
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0.171465429251E-01 0.177040693471E-01 0.182797214723E-01 0.188740883338E-01 0.194877780817E-01
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0.201214186006E-01 0.207756581472E-01 0.214511660085E-01 0.221486331801E-01 0.228687730671E-01
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0.236123222065E-01 0.243800410130E-01 0.251727145476E-01 0.259911533114E-01 0.268361940638E-01
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0.277087006668E-01 0.286095649549E-01 0.295397076335E-01 0.305000792046E-01 0.314916609208E-01
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0.325154657699E-01 0.335725394896E-01 0.346639616126E-01 0.357908465450E-01 0.369543446772E-01
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0.381556435279E-01 0.393959689238E-01 0.406765862140E-01 0.419988015215E-01 0.433639630311E-01
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0.447734623162E-01 0.462287357043E-01 0.477312656821E-01 0.492825823415E-01 0.508842648672E-01
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0.525379430664E-01 0.542452989412E-01 0.560080683059E-01 0.578280424472E-01 0.597070698306E-01
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0.616470578522E-01 0.636499746364E-01 0.657178508802E-01 0.678527817449E-01 0.700569287938E-01
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0.723325219784E-01 0.746818616709E-01 0.771073207433E-01 0.796113466941E-01 0.821964638201E-01
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0.848652754332E-01 0.876204661216E-01 0.904648040534E-01 0.934011433215E-01 0.964324263261E-01
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0.995616861952E-01 0.102792049237E+00 0.106126737425E+00 0.109569070903E+00 0.113122470521E+00
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0.116790460376E+00 0.120576670376E+00 0.124484838792E+00 0.128518814820E+00 0.132682561119E+00
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0.136980156329E+00 0.141415797559E+00 0.145993802816E+00 0.150718613386E+00 0.155594796127E+00
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0.160627045674E+00 0.165820186522E+00 0.171179174977E+00 0.176709100948E+00 0.182415189541E+00
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0.188302802442E+00 0.194377439049E+00 0.200644737303E+00 0.207110474207E+00 0.213780565951E+00
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0.220661067624E+00 0.227758172444E+00 0.235078210439E+00 0.242627646537E+00 0.250413077955E+00
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0.258441230846E+00 0.266718956085E+00 0.275253224117E+00 0.284051118746E+00 0.293119829766E+00
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0.302466644293E+00 0.312098936671E+00 0.322024156792E+00 0.332249816675E+00 0.342783475128E+00
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0.353632720286E+00 0.364805149837E+00 0.376308348689E+00 0.388149863858E+00 0.400337176285E+00
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0.412877669330E+00 0.425778593618E+00 0.439047027918E+00 0.452689835719E+00 0.466713617115E+00
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0.481124655629E+00 0.495928859546E+00 0.511131697337E+00 0.526738126700E+00 0.542752516768E+00
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0.559178562982E+00 0.576019194132E+00 0.593276471053E+00 0.610951476486E+00 0.629044195575E+00
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0.647553386526E+00 0.666476440959E+00 0.685809233541E+00 0.705545960508E+00 0.725678966812E+00
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0.746198561674E+00 0.767092822489E+00 0.788347387158E+00 0.809945235139E+00 0.831866457709E+00
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0.854088018257E+00 0.876583503708E+00 0.899322868625E+00 0.922272173958E+00 0.945393322963E+00
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0.968643797418E+00 0.991976397975E+00 0.101533899325E+01 0.103867428313E+01 0.106191958281E+01
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0.119527441271E+01 0.121565434853E+01 0.123523689767E+01 0.125390924704E+01 0.127155440116E+01
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0.128805193467E+01 0.130327891930E+01 0.131711103697E+01 0.132942388676E+01 0.134009448824E+01
|
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0.134900297587E+01 0.135603446974E+01 0.136108109471E+01 0.136404410461E+01 0.136483604857E+01
|
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0.136338289335E+01 0.135962598892E+01 0.135352373372E+01 0.134505276258E+01 0.133420844454E+01
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0.132100444233E+01 0.130547105119E+01 0.128765200798E+01 0.126759944459E+01 0.124536666154E+01
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0.122099842404E+01 0.119451854621E+01 0.116591463818E+01 0.113513192330E+01 0.110229857880E+01
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0.106760690010E+01 0.103126913596E+01 0.993503299095E+00 0.954531322759E+00 0.914577214133E+00
|
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0.873865220765E+00 0.832618025861E+00 0.791054985306E+00 0.749390419008E+00 0.707831968468E+00
|
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0.666579032406E+00 0.625821292906E+00 0.585737345768E+00 0.546493450360E+00 0.508242416091E+00
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0.471122643995E+00 0.435257342396E+00 0.400753934854E+00 0.367703675592E+00 0.336181483422E+00
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0.306245998609E+00 0.277939859932E+00 0.251290191405E+00 0.226309280801E+00 0.202995425930E+00
|
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0.181333920127E+00 0.161298145904E+00 0.142850745176E+00 0.125944835868E+00 0.110525247568E+00
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0.965297529287E-01 0.838902762044E-01 0.725340650868E-01 0.623848164471E-01 0.533637501515E-01
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0.453906274884E-01 0.383847117693E-01 0.322656684233E-01 0.269544007442E-01 0.223738158529E-01
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0.184495139807E-01 0.151103933442E-01 0.122891629950E-01 0.992275720427E-02 0.795264707957E-02
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0.632504796918E-02 0.499102444840E-02 0.390649795968E-02 0.303216518261E-02 0.233333770436E-02
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0.177971539391E-02 0.134510698519E-02 0.100711174732E-02 0.746775825065E-03 0.548235966487E-03
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0.398362041931E-03 0.286408129355E-03 0.203680128568E-03 0.143225991394E-03 0.995528223194E-04
|
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0.683734004099E-04 0.463831621932E-04
|
|
ae wavefunction
|
|
-0.779383096830E-03 -0.804670313270E-03 -0.830777582198E-03 -0.857731471993E-03 -0.885559410156E-03
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0.652493504912E+00 0.701320994811E+00 0.749609227247E+00 0.797177405054E+00 0.843837926086E+00
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0.889398036376E+00 0.933662033103E+00 0.976433577202E+00 0.101751780441E+01 0.105672315209E+01
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0.109386297676E+01 0.112875707981E+01 0.116123322695E+01 0.119112869719E+01 0.121829185600E+01
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0.124258372263E+01 0.126387949111E+01 0.128206996291E+01 0.129706285368E+01 0.130878394245E+01
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0.131717803933E+01 0.132220975329E+01 0.132386404753E+01 0.132214657491E+01 0.131708378883E+01
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0.130872283090E+01 0.129713119683E+01 0.128239618933E+01 0.126462416547E+01 0.124393959313E+01
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0.122048392924E+01 0.119441433899E+01 0.116590227297E+01 0.113513192330E+01 0.110229857880E+01
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0.106760690010E+01 0.103126913596E+01 0.993503299095E+00 0.954531322759E+00 0.914577214133E+00
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0.873865220765E+00 0.832618025861E+00 0.791054985306E+00 0.749390419008E+00 0.707831968468E+00
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0.666579032406E+00 0.625821292906E+00 0.585737345768E+00 0.546493450360E+00 0.508242416091E+00
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0.471122643995E+00 0.435257342396E+00 0.400753934854E+00 0.367703675592E+00 0.336181483422E+00
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0.306245998609E+00 0.277939859932E+00 0.251290191405E+00 0.226309280801E+00 0.202995425930E+00
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0.181333920127E+00 0.161298145904E+00 0.142850745176E+00 0.125944835868E+00 0.110525247568E+00
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0.965297529287E-01 0.838902762044E-01 0.725340650868E-01 0.623848164471E-01 0.533637501515E-01
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0.453906274884E-01 0.383847117693E-01 0.322656684233E-01 0.269544007442E-01 0.223738158529E-01
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0.184495139807E-01 0.151103933442E-01 0.122891629950E-01 0.992275720427E-02 0.795264707957E-02
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0.632504796918E-02 0.499102444840E-02 0.390649795968E-02 0.303216518261E-02 0.233333770436E-02
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0.177971539391E-02 0.134510698519E-02 0.100711174732E-02 0.746775825065E-03 0.548235966487E-03
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0.398362041931E-03 0.286408129355E-03 0.203680128568E-03 0.143225991394E-03 0.995528223194E-04
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0.683734004099E-04 0.463831621932E-04
|
|
pseudo wavefunction
|
|
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-0.156817310089E+00 -0.161899760922E+00 -0.167145783995E+00 -0.172560527708E+00 -0.178149290752E+00
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-0.748482547143E+00 -0.770853973597E+00 -0.793760637052E+00 -0.817201594455E+00 -0.841174195390E+00
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-0.995757983349E+00 -0.102318917762E+01 -0.105104233823E+01 -0.107928859541E+01 -0.110789463056E+01
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-0.156388258083E+01 -0.158725621994E+01 -0.160918121978E+01 -0.162947157581E+01 -0.164793266924E+01
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-0.166436203590E+01 -0.167855035363E+01 -0.169028266361E+01 -0.169933983724E+01 -0.170550029365E+01
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-0.170854196412E+01 -0.170824448870E+01 -0.170439161572E+01 -0.169677375738E+01 -0.168519063354E+01
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-0.166945391136E+01 -0.164938972057E+01 -0.162484089453E+01 -0.159566875580E+01 -0.156175423470E+01
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-0.152299808336E+01 -0.147931992846E+01 -0.143065590122E+01 -0.137695459756E+01 -0.131817116430E+01
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-0.125425938934E+01 -0.118516180381E+01 -0.111079799695E+01 -0.103107310382E+01 -0.946044623512E+00
|
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-0.855863729070E+00 -0.760686739008E+00 -0.660670896630E+00 -0.555970629475E+00 -0.446733524925E+00
|
|
-0.333095998077E+00 -0.215178625328E+00 -0.930811030227E-01 0.331232079460E-01 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00
|
|
ae wavefunction
|
|
0.102279809809E-02 0.105598295520E-02 0.109024398153E-02 0.112561604322E-02 0.116213513385E-02
|
|
0.119983841069E-02 0.123876423228E-02 0.127895219700E-02 0.132044318298E-02 0.136327938930E-02
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0.140750437843E-02 0.145316312007E-02 0.150030203637E-02 0.154896904858E-02 0.159921362524E-02
|
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0.165108683177E-02 0.170464138181E-02 0.175993169002E-02 0.181701392666E-02 0.187594607387E-02
|
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0.193678798372E-02 0.199960143809E-02 0.206445021046E-02 0.213140012966E-02 0.220051914556E-02
|
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0.227187739694E-02 0.234554728140E-02 0.242160352748E-02 0.250012326910E-02 0.258118612230E-02
|
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0.266487426433E-02 0.275127251532E-02 0.284046842242E-02 0.293255234656E-02 0.302761755200E-02
|
|
0.312576029854E-02 0.322707993673E-02 0.333167900586E-02 0.343966333524E-02 0.355114214828E-02
|
|
0.366622817008E-02 0.378503773816E-02 0.390769091669E-02 0.403431161410E-02 0.416502770449E-02
|
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0.429997115249E-02 0.443927814225E-02 0.458308921001E-02 0.473154938098E-02 0.488480831019E-02
|
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0.504302042768E-02 0.520634508806E-02 0.537494672452E-02 0.554899500752E-02 0.572866500817E-02
|
|
0.591413736647E-02 0.610559846469E-02 0.630324060565E-02 0.650726219645E-02 0.671786793755E-02
|
|
0.693526901738E-02 0.715968331261E-02 0.739133559430E-02 0.763045774002E-02 0.787728895198E-02
|
|
0.813207598160E-02 0.839507336033E-02 0.866654363718E-02 0.894675762282E-02 0.923599464071E-02
|
|
0.953454278511E-02 0.984269918650E-02 0.101607702838E-01 0.104890721050E-01 0.108279305546E-01
|
|
0.111776817090E-01 0.115386721204E-01 0.119112591282E-01 0.122958111786E-01 0.126927081535E-01
|
|
0.131023417068E-01 0.135251156102E-01 0.139614461072E-01 0.144117622770E-01 0.148765064061E-01
|
|
0.153561343706E-01 0.158511160267E-01 0.163619356112E-01 0.168890921513E-01 0.174330998841E-01
|
|
0.179944886854E-01 0.185738045092E-01 0.191716098356E-01 0.197884841298E-01 0.204250243101E-01
|
|
0.210818452261E-01 0.217595801464E-01 0.224588812564E-01 0.231804201655E-01 0.239248884241E-01
|
|
0.246929980494E-01 0.254854820617E-01 0.263030950283E-01 0.271466136176E-01 0.280168371606E-01
|
|
0.289145882217E-01 0.298407131766E-01 0.307960827979E-01 0.317815928479E-01 0.327981646776E-01
|
|
0.338467458320E-01 0.349283106597E-01 0.360438609282E-01 0.371944264416E-01 0.383810656625E-01
|
|
0.396048663337E-01 0.408669461028E-01 0.421684531445E-01 0.435105667818E-01 0.448944981041E-01
|
|
0.463214905805E-01 0.477928206656E-01 0.493097983984E-01 0.508737679901E-01 0.524861083994E-01
|
|
0.541482338933E-01 0.558615945904E-01 0.576276769837E-01 0.594480044421E-01 0.613241376830E-01
|
|
0.632576752182E-01 0.652502537650E-01 0.673035486205E-01 0.694192739947E-01 0.715991832983E-01
|
|
0.738450693790E-01 0.761587647029E-01 0.785421414739E-01 0.809971116867E-01 0.835256271057E-01
|
|
0.861296791639E-01 0.888112987751E-01 0.915725560499E-01 0.944155599104E-01 0.973424575918E-01
|
|
0.100355434023E+00 0.103456711081E+00 0.106648546694E+00 0.109933233808E+00 0.113313099176E+00
|
|
0.116790501978E+00 0.120367832256E+00 0.124047509137E+00 0.127831978849E+00 0.131723712499E+00
|
|
0.135725203604E+00 0.139838965360E+00 0.144067527627E+00 0.148413433607E+00 0.152879236211E+00
|
|
0.157467494072E+00 0.162180767208E+00 0.167021612289E+00 0.171992577494E+00 0.177096196945E+00
|
|
0.182334984667E+00 0.187711428068E+00 0.193227980906E+00 0.198887055710E+00 0.204691015624E+00
|
|
0.210642165658E+00 0.216742743283E+00 0.222994908383E+00 0.229400732476E+00 0.235962187219E+00
|
|
0.242681132128E+00 0.249559301490E+00 0.256598290434E+00 0.263799540106E+00 0.271164321938E+00
|
|
0.278693720943E+00 0.286388618021E+00 0.294249671227E+00 0.302277295961E+00 0.310471644060E+00
|
|
0.318832581732E+00 0.327359666313E+00 0.336052121816E+00 0.344908813228E+00 0.353928219539E+00
|
|
0.363108405469E+00 0.372446991877E+00 0.381941124822E+00 0.391587443286E+00 0.401382045521E+00
|
|
0.411320454040E+00 0.421397579240E+00 0.431607681692E+00 0.441944333084E+00 0.452400375883E+00
|
|
0.462967881734E+00 0.473638108645E+00 0.484401457046E+00 0.495247424776E+00 0.506164561101E+00
|
|
0.517140419877E+00 0.528161511977E+00 0.539213257133E+00 0.550279935369E+00 0.561344638190E+00
|
|
0.572389219769E+00 0.583394248351E+00 0.594338958144E+00 0.605201201989E+00 0.615957405133E+00
|
|
0.626582520456E+00 0.637049985538E+00 0.647331681984E+00 0.657397897460E+00 0.667217290939E+00
|
|
0.676756861667E+00 0.685981922433E+00 0.694856077724E+00 0.703341207433E+00 0.711397456773E+00
|
|
0.718983233132E+00 0.726055210628E+00 0.732568343138E+00 0.738475886653E+00 0.743729431805E+00
|
|
0.748278947468E+00 0.752072836348E+00 0.755058003510E+00 0.757179938808E+00 0.758382814205E+00
|
|
0.758609596944E+00 0.757802179597E+00 0.755901527939E+00 0.752847847632E+00 0.748580770638E+00
|
|
0.743039562271E+00 0.736163349711E+00 0.727891372762E+00 0.718163257516E+00 0.706919313515E+00
|
|
0.694100854817E+00 0.679650545295E+00 0.663512768224E+00 0.645634020102E+00 0.625963328327E+00
|
|
0.604452692158E+00 0.581057546056E+00 0.555737244197E+00 0.528455564603E+00 0.499181230994E+00
|
|
0.467888450073E+00 0.434557461595E+00 0.399175098222E+00 0.361735351798E+00 0.322239942381E+00
|
|
0.280698886080E+00 0.237131057493E+00 0.191564742273E+00 0.144038175094E+00 0.946000578769E-01
|
|
0.433100525371E-01 -0.976075846020E-02 -0.645294519957E-01 -0.120900895309E+00 -0.178767442271E+00
|
|
-0.238008713798E+00 -0.298491486962E+00 -0.360069722585E+00 -0.422584762374E+00 -0.485865717301E+00
|
|
-0.549730039385E+00 -0.613984211611E+00 -0.678424410654E+00 -0.742836927154E+00 -0.806998129501E+00
|
|
-0.870673887741E+00 -0.933618631919E+00 -0.995574503552E+00 -0.105627119755E+01 -0.111542693760E+01
|
|
-0.117275060413E+01 -0.122794459101E+01 -0.128070780614E+01 -0.133073840736E+01 -0.137773617010E+01
|
|
-0.142140459039E+01 -0.146145288072E+01 -0.149759797215E+01 -0.152956656886E+01 -0.155709724668E+01
|
|
-0.157994255458E+01 -0.159787106413E+01 -0.161066931010E+01 -0.161814357131E+01 -0.162012144802E+01
|
|
-0.161645320252E+01 -0.160701283604E+01 -0.159169888236E+01 -0.157043490486E+01 -0.154316968632E+01
|
|
-0.150987710849E+01 -0.147055571707E+01 -0.142522797707E+01 -0.137393922012E+01 -0.131675629362E+01
|
|
-0.125376591776E+01 -0.118507276225E+01 -0.111079725090E+01 -0.103107310382E+01 -0.946044623512E+00
|
|
-0.855863729070E+00 -0.760686739008E+00 -0.660670896630E+00 -0.555970629475E+00 -0.446733524925E+00
|
|
-0.333095998077E+00 -0.215178625328E+00 -0.930811030227E-01 0.331232079460E-01 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
0.000000000000E+00 0.000000000000E+00
|
|
pseudo wavefunction
|
|
0.876800944011E-08 0.934750821447E-08 0.996530745264E-08 0.106239385241E-07 0.113261001027E-07
|
|
0.120746692239E-07 0.128727130735E-07 0.137235015550E-07 0.146305206876E-07 0.155974868896E-07
|
|
0.166283622068E-07 0.177273705456E-07 0.188990149810E-07 0.201480962064E-07 0.214797322051E-07
|
|
0.228993792199E-07 0.244128541097E-07 0.260263581836E-07 0.277465026102E-07 0.295803355059E-07
|
|
0.315353708140E-07 0.336196190923E-07 0.358416203355E-07 0.382104789672E-07 0.407359011437E-07
|
|
0.434282345249E-07 0.462985106719E-07 0.493584902482E-07 0.526207112076E-07 0.560985401672E-07
|
|
0.598062271759E-07 0.637589641022E-07 0.679729468815E-07 0.724654418773E-07 0.772548566282E-07
|
|
0.823608152708E-07 0.878042389479E-07 0.936074315303E-07 0.997941710050E-07 0.106389806902E-06
|
|
0.113421364164E-06 0.120917653873E-06 0.128909391308E-06 0.137429321791E-06 0.146512354860E-06
|
|
0.156195707309E-06 0.166519055677E-06 0.177524698819E-06 0.189257731222E-06 0.201766227775E-06
|
|
0.215101440749E-06 0.229318009799E-06 0.244474185843E-06 0.260632069739E-06 0.277857866739E-06
|
|
0.296222157754E-06 0.315800188551E-06 0.336672178071E-06 0.358923647107E-06 0.382645768724E-06
|
|
0.407935741827E-06 0.434897189421E-06 0.463640583198E-06 0.494283696178E-06 0.526952085273E-06
|
|
0.561779605740E-06 0.598908959638E-06 0.638492280532E-06 0.680691756840E-06 0.725680296386E-06
|
|
0.773642234858E-06 0.824774091112E-06 0.879285372373E-06 0.937399432670E-06 0.999354387998E-06
|
|
0.106540409197E-05 0.113581917593E-05 0.121088815785E-05 0.129091862451E-05 0.137623849171E-05
|
|
0.146719734796E-05 0.156416788680E-05 0.166754743388E-05 0.177775957492E-05 0.189525589134E-05
|
|
0.202051781045E-05 0.215405857812E-05 0.229642536164E-05 0.244820149169E-05 0.261000885240E-05
|
|
0.278251042944E-05 0.296641302644E-05 0.316247016102E-05 0.337148515214E-05 0.359431441156E-05
|
|
0.383187095279E-05 0.408512813195E-05 0.435512363590E-05 0.464296373389E-05 0.494982781024E-05
|
|
0.527697319654E-05 0.562574032326E-05 0.599755821177E-05 0.639395032933E-05 0.681654083108E-05
|
|
0.726706121445E-05 0.774735741341E-05 0.825939736158E-05 0.880527905509E-05 0.938723914832E-05
|
|
0.100076621177E-04 0.106690900313E-04 0.113742329633E-04 0.121259800981E-04 0.129274115664E-04
|
|
0.137818110654E-04 0.146926793112E-04 0.156637483817E-04 0.166989970060E-04 0.178026668649E-04
|
|
0.189792799686E-04 0.202336571823E-04 0.215709379761E-04 0.229966014801E-04 0.245164889303E-04
|
|
0.261368275985E-04 0.278642563022E-04 0.297058526010E-04 0.316691617896E-04 0.337622278059E-04
|
|
0.359936261822E-04 0.383724991726E-04 0.409085932015E-04 0.436122987857E-04 0.464946930946E-04
|
|
0.495675853214E-04 0.528435650517E-04 0.563360538268E-04 0.600593601135E-04 0.640287379045E-04
|
|
0.682604491895E-04 0.727718305516E-04 0.775813641627E-04 0.827087534671E-04 0.881750038632E-04
|
|
0.940025087122E-04 0.100215141027E-03 0.106838351212E-03 0.113899271262E-03 0.121426825831E-03
|
|
0.129451850639E-03 0.138007218693E-03 0.147127974839E-03 0.156851479188E-03 0.167217560013E-03
|
|
0.178268676735E-03 0.190050093652E-03 0.202610065133E-03 0.216000033036E-03 0.230274837125E-03
|
|
0.245492939378E-03 0.261716663077E-03 0.279012447654E-03 0.297451120339E-03 0.317108185698E-03
|
|
0.338064134258E-03 0.360404771445E-03 0.384221568189E-03 0.409612034611E-03 0.436680118300E-03
|
|
0.465536628795E-03 0.496299689994E-03 0.529095222301E-03 0.564057456473E-03 0.601329481228E-03
|
|
0.641063826829E-03 0.683423086966E-03 0.728580581473E-03 0.776721062500E-03 0.828041466988E-03
|
|
0.882751718458E-03 0.941075581300E-03 0.100325157099E-02 0.106953392380E-02 0.114019362999E-02
|
|
0.121551953433E-02 0.129581950858E-02 0.138142170037E-02 0.147267586342E-02 0.156995477434E-02
|
|
0.167365574160E-02 0.178420221244E-02 0.190204548403E-02 0.202766652548E-02 0.216157791777E-02
|
|
0.230432591894E-02 0.245649266256E-02 0.261869849773E-02 0.279160447948E-02 0.297591501904E-02
|
|
0.317238070372E-02 0.338180129699E-02 0.360502892978E-02 0.384297149468E-02 0.409659625537E-02
|
|
0.436693368430E-02 0.465508154220E-02 0.496220921392E-02 0.528956231568E-02 0.563846758961E-02
|
|
0.601033810226E-02 0.640667876444E-02 0.682909219080E-02 0.727928491799E-02 0.775907400132E-02
|
|
0.827039401059E-02 0.881530444640E-02 0.939599759912E-02 0.100148068734E-01 0.106742156015E-01
|
|
0.113768663702E-01 0.121255708846E-01 0.129233203949E-01 0.137732967111E-01 0.146788838304E-01
|
|
0.156436802026E-01 0.166715116586E-01 0.177664450254E-01 0.189328024512E-01 0.201751764616E-01
|
|
0.214984457673E-01 0.229077918395E-01 0.244087162683E-01 0.260070589136E-01 0.277090168538E-01
|
|
0.295211641335E-01 0.314504723011E-01 0.335043317241E-01 0.356905736540E-01 0.380174930081E-01
|
|
0.404938718165E-01 0.431290032710E-01 0.459327162930E-01 0.489154005177E-01 0.520880315669E-01
|
|
0.554621964571E-01 0.590501189569E-01 0.628646846736E-01 0.669194656068E-01 0.712287438610E-01
|
|
0.758075341598E-01 0.806716047425E-01 0.858374961587E-01 0.913225374051E-01 0.971448587634E-01
|
|
0.103323400607E+00 0.109877917345E+00 0.116828975553E+00 0.124197945226E+00 0.132006982940E+00
|
|
0.140279005578E+00 0.149037653088E+00 0.158307238608E+00 0.168112684061E+00 0.178479439165E+00
|
|
0.189433381569E+00 0.201000695635E+00 0.213207727145E+00 0.226080810995E+00 0.239646068748E+00
|
|
0.253929172660E+00 0.268955072667E+00 0.284747682617E+00 0.301329521948E+00 0.318721308955E+00
|
|
0.336941501824E+00 0.356005783734E+00 0.375926488622E+00 0.396711964631E+00 0.418365872905E+00
|
|
0.440886420303E+00 0.464265525791E+00 0.488487921860E+00 0.513530194255E+00 0.539359765817E+00
|
|
0.565933833236E+00 0.593198269177E+00 0.621086506602E+00 0.649518427171E+00 0.678399281539E+00
|
|
0.707618676025E+00 0.737049667626E+00 0.766548017516E+00 0.795951661959E+00 0.825080468582E+00
|
|
0.853736355011E+00 0.881703855321E+00 0.908751226891E+00 0.934632195261E+00 0.959088436067E+00
|
|
0.981852889776E+00 0.100265399478E+01 0.102122090536E+01 0.103728973059E+01 0.105061078571E+01
|
|
0.106095678593E+01 0.106813183156E+01 0.107198092964E+01 0.107239967047E+01 0.106934352644E+01
|
|
0.106283606789E+01 0.105297520228E+01 0.103993634812E+01 0.102397126985E+01 0.100540114852E+01
|
|
0.984602376673E+00 0.961983587333E+00 0.937952609184E+00 0.912872443460E+00 0.887006052155E+00
|
|
0.860452991731E+00 0.833252801519E+00 0.805493529391E+00 0.777271453262E+00 0.748683201924E+00
|
|
0.719825238096E+00 0.690793328435E+00 0.661681998628E+00 0.632583974907E+00 0.603589615957E+00
|
|
0.574786343837E+00 0.546258085908E+00 0.518084744401E+00 0.490341709559E+00 0.463099436489E+00
|
|
0.436423101234E+00 0.410372349293E+00 0.385001144350E+00 0.360357718717E+00 0.336484620467E+00
|
|
0.313418845898E+00 0.291192040673E+00 0.269830748981E+00 0.249356687821E+00 0.229787023159E+00
|
|
0.211134626457E+00 0.193408293773E+00 0.176612915230E+00 0.160749589661E+00 0.145815686884E+00
|
|
0.131804867638E+00 0.118707077479E+00 0.106508535194E+00 0.951917379005E-01 0.847355037584E-01
|
|
0.751150696074E-01 0.663022553859E-01 0.582657008795E-01 0.509711740036E-01 0.443819441832E-01
|
|
0.384592099214E-01 0.331625665882E-01 0.284504988041E-01 0.242808814170E-01 0.206114737297E-01
|
|
0.174003930790E-01 0.146065558390E-01 0.121900761971E-01 0.101126154439E-01 0.833767690013E-02
|
|
0.683084384737E-02 0.555995988725E-02 0.449525295743E-02 0.360940576797E-02 0.287757666854E-02
|
|
0.227737591772E-02 0.178880300745E-02
|
|
ae wavefunction
|
|
0.106376663925E-06 0.113087378605E-06 0.120167204093E-06 0.127639453829E-06 0.135528788460E-06
|
|
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0.000000000000E+00 0.000000000000E+00
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|
ae wavefunction
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00
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|
End of Dataset
|